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ENAMINE-ZINC02634118

 MMsINC code: MMs01264334
Type: Tautomer
Formula: C26H30N2O3
SMILES:   O1c2c(cc(C(C)C)c(c2)C)C(=CC1=O)CN1CCN(CC1)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C26H30N2O3/c1-17(2)23-15-24-21(14-26(30)31-25(24)13-18(23)3)16-27-9-11-28(12-10-27)22-7-5-20(6-8-22)19(4)29/h5-8,13-15,17H,9-12,16H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.537 g/mol  logS: -6.83962  SlogP: 4.44562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103683  Sterimol/B1: 2.50843  Sterimol/B2: 3.89156  Sterimol/B3: 6.29093
  Sterimol/B4: 8.37914  Sterimol/L: 18.4438 
 
 Surface and Volume Properties
  Accessible surface: 704.85  Positive charged surface: 452.759  Negative charged surface: 252.09  Volume: 421.75
  Hydrophobic surface: 537.687  Hydrophilic surface: 167.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01264333
ENAMINE-ZINC02634118