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PUBCHEM-ZINC03689181

 MMsINC code: MMs03042918
Type: Neutral
Formula: C27H32N2O
SMILES:   O(C)c1cc2c(cc1-c1[nH]c3c(cccc3C(CC)C)c1CCCCN)cccc2
InChI:   InChI=1/C27H32N2O/c1-4-18(2)21-13-9-14-23-22(12-7-8-15-28)27(29-26(21)23)24-16-19-10-5-6-11-20(19)17-25(24)30-3/h5-6,9-11,13-14,16-18,29H,4,7-8,12,15,28H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.566 g/mol  logS: -7.83428  SlogP: 6.79157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200601  Sterimol/B1: 2.84276  Sterimol/B2: 4.37323  Sterimol/B3: 7.80201
  Sterimol/B4: 8.66332  Sterimol/L: 15.4538 
 
 Surface and Volume Properties
  Accessible surface: 736.31  Positive charged surface: 519.008  Negative charged surface: 202.734  Volume: 429
  Hydrophobic surface: 611.525  Hydrophilic surface: 124.785
 
 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


MMs03042919
PUBCHEM-ZINC03689181