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IBS-ZINC02198039

 MMsINC code: MMs01799537
Type: Neutral
Formula: C28H32N2O
SMILES:   O(CCCn1c2c(nc1C(C)c1ccc(cc1)CC(C)C)cccc2)c1ccccc1
InChI:   InChI=1/C28H32N2O/c1-21(2)20-23-14-16-24(17-15-23)22(3)28-29-26-12-7-8-13-27(26)30(28)18-9-19-31-25-10-5-4-6-11-25/h4-8,10-17,21-22H,9,18-20H2,1-3H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.577 g/mol  logS: -7.60118  SlogP: 7.12207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836355  Sterimol/B1: 2.90508  Sterimol/B2: 4.71449  Sterimol/B3: 5.92292
  Sterimol/B4: 8.06645  Sterimol/L: 20.6145 
 
 Surface and Volume Properties
  Accessible surface: 764.248  Positive charged surface: 483.67  Negative charged surface: 280.578  Volume: 440.625
  Hydrophobic surface: 689.044  Hydrophilic surface: 75.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.