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COMGENEX-ZINC06774127

 MMsINC code: MMs01206141
Type: Neutral
Formula: C20H28N4O
SMILES:   O=C(N1CCN(CC1)CC)c1cnn(c1CCC)-c1ccccc1C
InChI:   InChI=1/C20H28N4O/c1-4-8-19-17(20(25)23-13-11-22(5-2)12-14-23)15-21-24(19)18-10-7-6-9-16(18)3/h6-7,9-10,15H,4-5,8,11-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.471 g/mol  logS: -3.14372  SlogP: 2.91089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132514  Sterimol/B1: 2.28912  Sterimol/B2: 2.54379  Sterimol/B3: 6.25149
  Sterimol/B4: 8.17115  Sterimol/L: 16.4358 
 
 Surface and Volume Properties
  Accessible surface: 614.349  Positive charged surface: 440.002  Negative charged surface: 174.347  Volume: 354
  Hydrophobic surface: 528.014  Hydrophilic surface: 86.335
 
 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


MMs01206142
COMGENEX-ZINC06774127