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ANALYTICONDISCOVERY-ZINC05413515

MMsINC code: MMs00036706

Type: Neutral
Formula: C20H28N6O3
SMILES:   O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C1N(CCNC1)C(=O)NC(C)C
InChI:   InChI=1/C20H28N6O3/c1-12(2)24-20(29)26-8-7-22-11-17(26)19(28)25-16(18(21)27)9-13-10-23-15-6-4-3-5-14(13)15/h3-6,10,12,16-17,22-23H,7-9,11H2,1-2H3,(H2,21,27)(H,24,29)(H,25,28)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=111.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.483 g/mol  logS: -2.63894  SlogP: 0.07227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225004  Sterimol/B1: 2.31883  Sterimol/B2: 4.05707  Sterimol/B3: 5.09675
  Sterimol/B4: 10.171  Sterimol/L: 13.7977 
 
 Surface and Volume Properties
  Accessible surface: 660.784  Positive charged surface: 476.299  Negative charged surface: 181.892  Volume: 384.25
  Hydrophobic surface: 429.808  Hydrophilic surface: 230.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs00036707
ANALYTICONDISCOVERY-ZINC05413515