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ANALYTICONDISCOVERY-ZINC03838708

MMsINC code: MMs00026124

Type: Neutral
Formula: C20H27N5O4
SMILES:   O(C(=O)C(NC(=O)C1NCCN(C1)C(=O)C(N)C)Cc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C20H27N5O4/c1-12(21)19(27)25-8-7-22-17(11-25)18(26)24-16(20(28)29-2)9-13-10-23-15-6-4-3-5-14(13)15/h3-6,10,12,16-17,22-23H,7-9,11,21H2,1-2H3,(H,24,26)/t12-,16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=120.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.467 g/mol  logS: -2.29148  SlogP: -0.48423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144782  Sterimol/B1: 3.53385  Sterimol/B2: 5.44037  Sterimol/B3: 5.68036
  Sterimol/B4: 7.96706  Sterimol/L: 15.0017 
 
 Surface and Volume Properties
  Accessible surface: 671.976  Positive charged surface: 473.954  Negative charged surface: 195.425  Volume: 381.375
  Hydrophobic surface: 445.426  Hydrophilic surface: 226.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00026125
ANALYTICONDISCOVERY-ZINC03838708