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CHEMDIV-ZINC02933316

 MMsINC code: MMs00893842
Type: Neutral
Formula: C21H29ClN2O2
SMILES:   Clc1ccccc1CN1C(CCC1=O)(C(=O)NC1CCCCCCC1)C
InChI:   InChI=1/C21H29ClN2O2/c1-21(20(26)23-17-10-5-3-2-4-6-11-17)14-13-19(25)24(21)15-16-9-7-8-12-18(16)22/h7-9,12,17H,2-6,10-11,13-15H2,1H3,(H,23,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.928 g/mol  logS: -5.3932  SlogP: 4.7166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128674  Sterimol/B1: 2.45719  Sterimol/B2: 4.5138  Sterimol/B3: 4.89046
  Sterimol/B4: 6.64004  Sterimol/L: 16.4639 
 
 Surface and Volume Properties
  Accessible surface: 600.732  Positive charged surface: 373.712  Negative charged surface: 227.02  Volume: 367
  Hydrophobic surface: 543.534  Hydrophilic surface: 57.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.