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COMGENEX-ZINC06689359

 MMsINC code: MMs01184479
Type: Neutral
Formula: C21H31N3O
SMILES:   O=C(N(Cc1nccn1Cc1c(cc(cc1C)C)C)CC)CC(C)C
InChI:   InChI=1/C21H31N3O/c1-7-23(21(25)10-15(2)3)14-20-22-8-9-24(20)13-19-17(5)11-16(4)12-18(19)6/h8-9,11-12,15H,7,10,13-14H2,1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.499 g/mol  logS: -4.51151  SlogP: 4.78406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122377  Sterimol/B1: 2.32609  Sterimol/B2: 2.56396  Sterimol/B3: 6.41687
  Sterimol/B4: 6.64237  Sterimol/L: 17.9143 
 
 Surface and Volume Properties
  Accessible surface: 631.313  Positive charged surface: 442.755  Negative charged surface: 188.558  Volume: 372.625
  Hydrophobic surface: 526.383  Hydrophilic surface: 104.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.