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NCID-ZINC01639014

 MMsINC code: MMs02281346
Type: Neutral
Formula: C30H32N2O2
SMILES:   Oc1c2c(cccc2)c(cc1N1CCCCC1)-c1cc(N2CCCCC2)c(O)c2c1cccc2
InChI:   InChI=1/C30H32N2O2/c33-29-23-13-5-3-11-21(23)25(19-27(29)31-15-7-1-8-16-31)26-20-28(32-17-9-2-10-18-32)30(34)24-14-6-4-12-22(24)26/h3-6,11-14,19-20,33-34H,1-2,7-10,15-18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=221.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.598 g/mol  logS: -8.20624  SlogP: 7.0518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238535  Sterimol/B1: 2.28763  Sterimol/B2: 2.61533  Sterimol/B3: 7.26858
  Sterimol/B4: 10.0055  Sterimol/L: 14.8223 
 
 Surface and Volume Properties
  Accessible surface: 749.816  Positive charged surface: 529.731  Negative charged surface: 204.166  Volume: 454.875
  Hydrophobic surface: 655.093  Hydrophilic surface: 94.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.