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COMGENEX-ZINC04172405

 MMsINC code: MMs01129984
Type: Tautomer
Formula: C23H27N3O3
SMILES:   O(C)c1cc(cc(OC)c1)C(CC(=O)N1CCCC1)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C23H27N3O3/c1-16-6-9-26-21(15-24-22(26)10-16)20(14-23(27)25-7-4-5-8-25)17-11-18(28-2)13-19(12-17)29-3/h6,9-13,15,20H,4-5,7-8,14H2,1-3H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=94.8935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -3.37817  SlogP: 3.9323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180884  Sterimol/B1: 3.59138  Sterimol/B2: 4.05297  Sterimol/B3: 5.42407
  Sterimol/B4: 8.85162  Sterimol/L: 17.0485 
 
 Surface and Volume Properties
  Accessible surface: 693.357  Positive charged surface: 525.367  Negative charged surface: 167.99  Volume: 390.125
  Hydrophobic surface: 631.98  Hydrophilic surface: 61.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01129983
COMGENEX-ZINC04172405