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CHEMDIV-ZINC06749241

 MMsINC code: MMs01011867
Type: Neutral
Formula: C26H30N4O
SMILES:   O=C(N1CCN(CC1)c1ccccc1)c1nc(n2c1CCCCC2)-c1ccc(cc1)C
InChI:   InChI=1/C26H30N4O/c1-20-11-13-21(14-12-20)25-27-24(23-10-6-3-7-15-30(23)25)26(31)29-18-16-28(17-19-29)22-8-4-2-5-9-22/h2,4-5,8-9,11-14H,3,6-7,10,15-19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.553 g/mol  logS: -6.04844  SlogP: 4.81369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489083  Sterimol/B1: 2.15879  Sterimol/B2: 3.47227  Sterimol/B3: 3.58347
  Sterimol/B4: 11.5653  Sterimol/L: 17.4074 
 
 Surface and Volume Properties
  Accessible surface: 712.435  Positive charged surface: 493.812  Negative charged surface: 218.623  Volume: 419.75
  Hydrophobic surface: 670.47  Hydrophilic surface: 41.965
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.