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ASINEX-ZINC04925783

 MMsINC code: MMs00404636
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.051 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: 0.120087  Sterimol/B1: 2.7985  Sterimol/B2: 5.94713  Sterimol/B3: 6.05982
  Sterimol/B4: 7.83086  Sterimol/L: 15.9234 
 
 Surface and Volume Properties
  Accessible surface: 696.515  Positive charged surface: 470.214  Negative charged surface: 193.756  Volume: 405.625
  Hydrophobic surface: 635.311  Hydrophilic surface: 61.204
 
 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


MMs00404637
ASINEX-ZINC04925783