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COMGENEX-ZINC04756403

 MMsINC code: MMs01158301
Type: Neutral
Formula: C21H25N3O
SMILES:   O=C(NCCCC)CC(c1ccccc1C)c1n2c(nc1)C=CC=C2
InChI:   InChI=1/C21H25N3O/c1-3-4-12-22-21(25)14-18(17-10-6-5-9-16(17)2)19-15-23-20-11-7-8-13-24(19)20/h5-11,13,15,18H,3-4,12,14H2,1-2H3,(H,22,25)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=71.0769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.451 g/mol  logS: -4.01874  SlogP: 4.12732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121022  Sterimol/B1: 3.61692  Sterimol/B2: 3.90064  Sterimol/B3: 4.94534
  Sterimol/B4: 8.36834  Sterimol/L: 17.4428 
 
 Surface and Volume Properties
  Accessible surface: 628.065  Positive charged surface: 420.567  Negative charged surface: 207.498  Volume: 349.25
  Hydrophobic surface: 553.549  Hydrophilic surface: 74.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.