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COMGENEX-ZINC06707542

 MMsINC code: MMs01189618
Type: Neutral
Formula: C21H27N3O2
SMILES:   O=C(N(Cc1cc2c(nc1)cccc2)CCCC)C1N(CCC1)C(=O)C
InChI:   InChI=1/C21H27N3O2/c1-3-4-11-23(21(26)20-10-7-12-24(20)16(2)25)15-17-13-18-8-5-6-9-19(18)22-14-17/h5-6,8-9,13-14,20H,3-4,7,10-12,15H2,1-2H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.466 g/mol  logS: -3.68408  SlogP: 3.6408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783919  Sterimol/B1: 2.10697  Sterimol/B2: 2.95989  Sterimol/B3: 4.15043
  Sterimol/B4: 10.1772  Sterimol/L: 15.5671 
 
 Surface and Volume Properties
  Accessible surface: 624.022  Positive charged surface: 431.299  Negative charged surface: 189.216  Volume: 358.75
  Hydrophobic surface: 531.953  Hydrophilic surface: 92.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.