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NCID-ZINC05389824

 MMsINC code: MMs02458047
Type: Neutral
Formula: C28H34N2O
SMILES:   O(C)c1cc2N(C3C(CCCC3)c2cc1C1CCCCCc2c1[nH]c1c2cccc1)C
InChI:   InChI=1/C28H34N2O/c1-30-25-15-9-7-11-19(25)22-16-23(27(31-2)17-26(22)30)21-13-5-3-4-12-20-18-10-6-8-14-24(18)29-28(20)21/h6,8,10,14,16-17,19,21,25,29H,3-5,7,9,11-13,15H2,1-2H3/t19-,21+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.593 g/mol  logS: -6.74208  SlogP: 6.90087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13972  Sterimol/B1: 2.33925  Sterimol/B2: 4.65105  Sterimol/B3: 6.35716
  Sterimol/B4: 8.89505  Sterimol/L: 14.994 
 
 Surface and Volume Properties
  Accessible surface: 673.842  Positive charged surface: 515.395  Negative charged surface: 155.325  Volume: 427.125
  Hydrophobic surface: 663.768  Hydrophilic surface: 10.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.