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COMGENEX-ZINC06690254

 MMsINC code: MMs01185549
Type: Neutral
Formula: C23H34N4O2
SMILES:   O1CCN(CC1)CCN(Cc1nccn1Cc1cc(ccc1C)C)C(=O)C(C)C
InChI:   InChI=1/C23H34N4O2/c1-18(2)23(28)27(10-9-25-11-13-29-14-12-25)17-22-24-7-8-26(22)16-21-15-19(3)5-6-20(21)4/h5-8,15,18H,9-14,16-17H2,1-4H3

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Potential Energy
Epot(MMFF94)=128.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.551 g/mol  logS: -3.07108  SlogP: 3.39784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120757  Sterimol/B1: 2.47878  Sterimol/B2: 3.60239  Sterimol/B3: 7.11376
  Sterimol/B4: 7.99895  Sterimol/L: 16.8538 
 
 Surface and Volume Properties
  Accessible surface: 663.033  Positive charged surface: 494.831  Negative charged surface: 168.202  Volume: 410.5
  Hydrophobic surface: 566.3  Hydrophilic surface: 96.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01185550
COMGENEX-ZINC06690254