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ANALYTICONDISCOVERY-ZINC05433760

 MMsINC code: MMs00037583
Type: Neutral
Formula: C21H28N4O3
SMILES:   O1C2C(OCC2NCC(C)C)C(Nc2nc(ccn2)-c2ccc(OC)cc2)C1
InChI:   InChI=1/C21H28N4O3/c1-13(2)10-23-17-11-27-20-18(12-28-19(17)20)25-21-22-9-8-16(24-21)14-4-6-15(26-3)7-5-14/h4-9,13,17-20,23H,10-12H2,1-3H3,(H,22,24,25)/t17-,18-,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.48 g/mol  logS: -4.21215  SlogP: 2.3445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234926  Sterimol/B1: 3.31455  Sterimol/B2: 3.9264  Sterimol/B3: 4.04327
  Sterimol/B4: 6.34989  Sterimol/L: 23.3038 
 
 Surface and Volume Properties
  Accessible surface: 694.578  Positive charged surface: 531.042  Negative charged surface: 158.412  Volume: 381.125
  Hydrophobic surface: 562.857  Hydrophilic surface: 131.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00037584
ANALYTICONDISCOVERY-ZINC05433760