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COMGENEX-ZINC06704417

 MMsINC code: MMs01189044
Type: Neutral
Formula: C26H27N3O
SMILES:   O=C(NCCc1ncccc1)CC(c1ccc(cc1)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C26H27N3O/c1-19-10-12-20(13-11-19)23(24-18-29(2)25-9-4-3-8-22(24)25)17-26(30)28-16-14-21-7-5-6-15-27-21/h3-13,15,18,23H,14,16-17H2,1-2H3,(H,28,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.522 g/mol  logS: -4.49884  SlogP: 5.12179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110386  Sterimol/B1: 2.17469  Sterimol/B2: 4.92889  Sterimol/B3: 5.0009
  Sterimol/B4: 10.1739  Sterimol/L: 19.6571 
 
 Surface and Volume Properties
  Accessible surface: 736.816  Positive charged surface: 493.219  Negative charged surface: 241.336  Volume: 414.125
  Hydrophobic surface: 691.351  Hydrophilic surface: 45.465
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.