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ASINEX-ZINC04925775

 MMsINC code: MMs00404634
Type: Neutral
Formula: C22H29N7O
SMILES:   O(CCn1nnnc1C(N1CCN(CC1)c1cccc(C)c1C)c1ncccc1)C
InChI:   InChI=1/C22H29N7O/c1-17-7-6-9-20(18(17)2)27-11-13-28(14-12-27)21(19-8-4-5-10-23-19)22-24-25-26-29(22)15-16-30-3/h4-10,21H,11-16H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.522 g/mol  logS: -2.24304  SlogP: 2.60484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989207  Sterimol/B1: 2.8353  Sterimol/B2: 3.27001  Sterimol/B3: 6.5552
  Sterimol/B4: 7.70869  Sterimol/L: 18.4306 
 
 Surface and Volume Properties
  Accessible surface: 695.318  Positive charged surface: 471.231  Negative charged surface: 191.465  Volume: 405.25
  Hydrophobic surface: 632.595  Hydrophilic surface: 62.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00404635
ASINEX-ZINC04925775