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ENAMINE-ZINC06937522

 MMsINC code: MMs01713887
Type: Tautomer
Formula: C24H31ClN2O3
SMILES:   Clc1ccc(cc1)C(C(C)C)C(=O)NCC(N1CCOCC1)c1ccc(OC)cc1
InChI:   InChI=1/C24H31ClN2O3/c1-17(2)23(19-4-8-20(25)9-5-19)24(28)26-16-22(27-12-14-30-15-13-27)18-6-10-21(29-3)11-7-18/h4-11,17,22-23H,12-16H2,1-3H3,(H,26,28)/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.976 g/mol  logS: -5.56663  SlogP: 4.3734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148645  Sterimol/B1: 3.16016  Sterimol/B2: 4.44491  Sterimol/B3: 6.66286
  Sterimol/B4: 7.09299  Sterimol/L: 18.5192 
 
 Surface and Volume Properties
  Accessible surface: 717.246  Positive charged surface: 479.223  Negative charged surface: 238.023  Volume: 419.25
  Hydrophobic surface: 636.831  Hydrophilic surface: 80.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01713886
ENAMINE-ZINC06937522