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CHEMDIV-ZINC04675874

 MMsINC code: MMs00941472
Type: Neutral
Formula: C27H34N4O
SMILES:   O=C(NCCCN1CCN(CC1)CC)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C
InChI:   InChI=1/C27H34N4O/c1-4-30-14-16-31(17-15-30)13-7-12-28-27(32)24-19-26(22-11-10-20(2)21(3)18-22)29-25-9-6-5-8-23(24)25/h5-6,8-11,18-19H,4,7,12-17H2,1-3H3,(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.596 g/mol  logS: -5.93617  SlogP: 4.27604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233806  Sterimol/B1: 2.15368  Sterimol/B2: 4.90143  Sterimol/B3: 4.9345
  Sterimol/B4: 10.1441  Sterimol/L: 19.7894 
 
 Surface and Volume Properties
  Accessible surface: 794.862  Positive charged surface: 551.558  Negative charged surface: 231.452  Volume: 448.625
  Hydrophobic surface: 716.563  Hydrophilic surface: 78.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00941473
CHEMDIV-ZINC04675874