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COMGENEX-ZINC06689577

 MMsINC code: MMs01184713
Type: Neutral
Formula: C23H34N4O2
SMILES:   O1CCCC1CN(Cc1nccn1Cc1c(cc(cc1C)C)C)C(=O)NCCC
InChI:   InChI=1/C23H34N4O2/c1-5-8-25-23(28)27(14-20-7-6-11-29-20)16-22-24-9-10-26(22)15-21-18(3)12-17(2)13-19(21)4/h9-10,12-13,20H,5-8,11,14-16H2,1-4H3,(H,25,28)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=57.1239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.551 g/mol  logS: -4.00995  SlogP: 4.49006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950509  Sterimol/B1: 2.23361  Sterimol/B2: 4.10187  Sterimol/B3: 4.78627
  Sterimol/B4: 10.6713  Sterimol/L: 18.2258 
 
 Surface and Volume Properties
  Accessible surface: 714.021  Positive charged surface: 536.063  Negative charged surface: 177.957  Volume: 416.125
  Hydrophobic surface: 639.584  Hydrophilic surface: 74.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.