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CHEMDIV-ZINC03442408

 MMsINC code: MMs00910603
Type: Neutral
Formula: C27H30N2O2
SMILES:   O(C)c1ccc(cc1)-c1n(c2c(c1)cccc2)CC(O)CNc1ccc(cc1)C(C)C
InChI:   InChI=1/C27H30N2O2/c1-19(2)20-8-12-23(13-9-20)28-17-24(30)18-29-26-7-5-4-6-22(26)16-27(29)21-10-14-25(31-3)15-11-21/h4-16,19,24,28,30H,17-18H2,1-3H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.549 g/mol  logS: -6.90697  SlogP: 6.1797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409589  Sterimol/B1: 2.42341  Sterimol/B2: 5.12663  Sterimol/B3: 5.41011
  Sterimol/B4: 9.79364  Sterimol/L: 18.7522 
 
 Surface and Volume Properties
  Accessible surface: 740.154  Positive charged surface: 472.169  Negative charged surface: 261.64  Volume: 429.25
  Hydrophobic surface: 644.08  Hydrophilic surface: 96.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.