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ENAMINE-ZINC03337198

 MMsINC code: MMs01380637
Type: Neutral
Formula: C28H35N3O
SMILES:   O=C(NC(CCCC(C)C)C)c1c2c(nc3c1cccc3)CCN(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)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.608 g/mol  logS: -7.01276  SlogP: 6.27047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595908  Sterimol/B1: 3.37277  Sterimol/B2: 4.90214  Sterimol/B3: 5.2544
  Sterimol/B4: 7.66599  Sterimol/L: 20.8017 
 
 Surface and Volume Properties
  Accessible surface: 766.121  Positive charged surface: 507.838  Negative charged surface: 253.297  Volume: 456.25
  Hydrophobic surface: 651.534  Hydrophilic surface: 114.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01380638
ENAMINE-ZINC03337198