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COMGENEX-ZINC06774443

 MMsINC code: MMs01206482
Type: Neutral
Formula: C19H26N4O
SMILES:   O=C(N1CCN(CC1)C)c1cnn(c1CCC)-c1ccc(cc1)C
InChI:   InChI=1/C19H26N4O/c1-4-5-18-17(19(24)22-12-10-21(3)11-13-22)14-20-23(18)16-8-6-15(2)7-9-16/h6-9,14H,4-5,10-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.444 g/mol  logS: -3.12996  SlogP: 2.52079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107902  Sterimol/B1: 2.28442  Sterimol/B2: 3.57253  Sterimol/B3: 4.67954
  Sterimol/B4: 7.74435  Sterimol/L: 17.3064 
 
 Surface and Volume Properties
  Accessible surface: 601.74  Positive charged surface: 453.437  Negative charged surface: 148.303  Volume: 337.625
  Hydrophobic surface: 536.248  Hydrophilic surface: 65.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01206483
COMGENEX-ZINC06774443