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NCID-ZINC04897300

 MMsINC code: MMs02414314
Type: Neutral
Formula: C27H32N2O4
SMILES:   O(C)c1cccc(C2N(CCCN2Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c1O
InChI:   InChI=1/C27H32N2O4/c1-31-22-12-8-20(9-13-22)18-28-16-5-17-29(19-21-10-14-23(32-2)15-11-21)27(28)24-6-4-7-25(33-3)26(24)30/h4,6-15,27,30H,5,16-19H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.563 g/mol  logS: -4.71055  SlogP: 5.453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133874  Sterimol/B1: 3.01328  Sterimol/B2: 3.34766  Sterimol/B3: 5.23455
  Sterimol/B4: 10.3518  Sterimol/L: 19.4487 
 
 Surface and Volume Properties
  Accessible surface: 746.95  Positive charged surface: 561.086  Negative charged surface: 185.864  Volume: 446
  Hydrophobic surface: 676.93  Hydrophilic surface: 70.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules: no related molecules available.