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ENAMINE-ZINC03337198

 MMsINC code: MMs01380638
Type: Ionized
Formula: C28H36N3O+
SMILES:   O=C(NC(CCCC(C)C)C)c1c2c(nc3c1cccc3)CC[NH+](C2)Cc1ccccc1
InChI:   InChI=1/C28H35N3O/c1-20(2)10-9-11-21(3)29-28(32)27-23-14-7-8-15-25(23)30-26-16-17-31(19-24(26)27)18-22-12-5-4-6-13-22/h4-8,12-15,20-21H,9-11,16-19H2,1-3H3,(H,29,32)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.616 g/mol  logS: -6.98837  SlogP: 4.85337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447543  Sterimol/B1: 2.67811  Sterimol/B2: 4.85159  Sterimol/B3: 5.52771
  Sterimol/B4: 7.14118  Sterimol/L: 21.6575 
 
 Surface and Volume Properties
  Accessible surface: 764.915  Positive charged surface: 522.81  Negative charged surface: 238.218  Volume: 461.5
  Hydrophobic surface: 650.032  Hydrophilic surface: 114.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01380637
ENAMINE-ZINC03337198