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IBS-ZINC02337660

 MMsINC code: MMs01836319
Type: Neutral
Formula: C22H29N5O
SMILES:   OCCN1CCN(CC1)C=1n2ncc(c2N=C(C=1)C(C)(C)C)-c1ccccc1
InChI:   InChI=1/C22H29N5O/c1-22(2,3)19-15-20(26-11-9-25(10-12-26)13-14-28)27-21(24-19)18(16-23-27)17-7-5-4-6-8-17/h4-8,15-16,28H,9-14H2,1-3H3

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Potential Energy
Epot(MMFF94)=175.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.508 g/mol  logS: -4.03913  SlogP: 3.0906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621061  Sterimol/B1: 3.36258  Sterimol/B2: 3.41332  Sterimol/B3: 3.81323
  Sterimol/B4: 8.39596  Sterimol/L: 17.8768 
 
 Surface and Volume Properties
  Accessible surface: 670.894  Positive charged surface: 500.938  Negative charged surface: 169.956  Volume: 385.25
  Hydrophobic surface: 546.41  Hydrophilic surface: 124.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01836320
IBS-ZINC02337660