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CHEMDIV-ZINC03036160

 MMsINC code: MMs00906206
Type: Neutral
Formula: C25H29ClN2O2
SMILES:   Clc1ccc(cc1)CCN1C(c2ccc(cc2)C)C(=O)N(CC1=O)C1CCCCC1
InChI:   InChI=1/C25H29ClN2O2/c1-18-7-11-20(12-8-18)24-25(30)28(22-5-3-2-4-6-22)17-23(29)27(24)16-15-19-9-13-21(26)14-10-19/h7-14,22,24H,2-6,15-17H2,1H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.972 g/mol  logS: -6.14916  SlogP: 5.03119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918884  Sterimol/B1: 2.13273  Sterimol/B2: 3.14266  Sterimol/B3: 4.60403
  Sterimol/B4: 9.59368  Sterimol/L: 19.4429 
 
 Surface and Volume Properties
  Accessible surface: 693.967  Positive charged surface: 422.829  Negative charged surface: 271.138  Volume: 415
  Hydrophobic surface: 644.742  Hydrophilic surface: 49.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.