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COMGENEX-ZINC06688254

 MMsINC code: MMs01183144
Type: Neutral
Formula: C25H27N3O
SMILES:   O=C(N(Cc1nccn1C)C1CCCc2c1cccc2)C1(CC1)c1ccccc1
InChI:   InChI=1/C25H27N3O/c1-27-17-16-26-23(27)18-28(22-13-7-9-19-8-5-6-12-21(19)22)24(29)25(14-15-25)20-10-3-2-4-11-20/h2-6,8,10-12,16-17,22H,7,9,13-15,18H2,1H3/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=171.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.511 g/mol  logS: -4.5547  SlogP: 5.27917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.579861  Sterimol/B1: 2.55681  Sterimol/B2: 3.20839  Sterimol/B3: 6.9275
  Sterimol/B4: 9.42135  Sterimol/L: 12.0701 
 
 Surface and Volume Properties
  Accessible surface: 589.504  Positive charged surface: 407.709  Negative charged surface: 181.795  Volume: 389.5
  Hydrophobic surface: 522.319  Hydrophilic surface: 67.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.