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COMGENEX-ZINC06688961

 MMsINC code: MMs01184031
Type: Neutral
Formula: C24H26N4O2
SMILES:   O=C(N(Cc1ccc(cc1)-c1ccccc1)Cc1[nH]ccn1)C1N(CCC1)C(=O)C
InChI:   InChI=1/C24H26N4O2/c1-18(29)28-15-5-8-22(28)24(30)27(17-23-25-13-14-26-23)16-19-9-11-21(12-10-19)20-6-3-2-4-7-20/h2-4,6-7,9-14,22H,5,8,15-17H2,1H3,(H,25,26)/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=114.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -4.68166  SlogP: 4.1492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100667  Sterimol/B1: 2.40074  Sterimol/B2: 2.52622  Sterimol/B3: 6.10386
  Sterimol/B4: 9.95552  Sterimol/L: 17.4409 
 
 Surface and Volume Properties
  Accessible surface: 678.552  Positive charged surface: 433.309  Negative charged surface: 233.672  Volume: 399
  Hydrophobic surface: 575.356  Hydrophilic surface: 103.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.