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NCID-ZINC05842951

 MMsINC code: MMs02506055
Type: Neutral
Formula: C27H28N2O3
SMILES:   O(C)c1ccc(N2C(=O)C3C4C(CC(CC4C)C)c4c([nH]c5c4cccc5)C3C2=O)cc
1
InChI:   InChI=1/C27H28N2O3/c1-14-12-15(2)21-19(13-14)22-18-6-4-5-7-20(18)28-25(22)24-23(21)26(30)29(27(24)31)16-8-10-17(32-3)11-9-16/h4-11,14-15,19,21,23-24,28H,12-13H2,1-3H3/t14-,15-,19+,21+,23+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.532 g/mol  logS: -7.34566  SlogP: 5.2291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642119  Sterimol/B1: 2.10115  Sterimol/B2: 2.73717  Sterimol/B3: 5.19608
  Sterimol/B4: 9.89454  Sterimol/L: 18.9729 
 
 Surface and Volume Properties
  Accessible surface: 669.481  Positive charged surface: 433.362  Negative charged surface: 231.328  Volume: 415
  Hydrophobic surface: 552.307  Hydrophilic surface: 117.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.