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PUBCHEM-ZINC00963880

 MMsINC code: MMs02745560
Type: Neutral
Formula: C31H38ClN3O3
SMILES:   Clc1ccccc1Cn1cccc1CN(C(=O)CN(C(=O)c1ccc(OC)cc1)C(C)C)C1CCCCC
1
InChI:   InChI=1/C31H38ClN3O3/c1-23(2)34(31(37)24-15-17-28(38-3)18-16-24)22-30(36)35(26-11-5-4-6-12-26)21-27-13-9-19-33(27)20-25-10-7-8-14-29(25)32/h7-10,13-19,23,26H,4-6,11-12,20-22H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=311.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.116 g/mol  logS: -6.42778  SlogP: 6.9433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892854  Sterimol/B1: 3.8169  Sterimol/B2: 4.26717  Sterimol/B3: 5.03758
  Sterimol/B4: 8.34462  Sterimol/L: 21.858 
 
 Surface and Volume Properties
  Accessible surface: 810.589  Positive charged surface: 506.712  Negative charged surface: 303.877  Volume: 524.375
  Hydrophobic surface: 712.395  Hydrophilic surface: 98.194
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.