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CHEMDIV-ZINC04686538

 MMsINC code: MMs00942003
Type: Neutral
Formula: C22H31ClN2O2
SMILES:   Clc1ccc(cc1)CCN1C(CCC1=O)(C(=O)NC1CCCC(C)C1C)C
InChI:   InChI=1/C22H31ClN2O2/c1-15-5-4-6-19(16(15)2)24-21(27)22(3)13-11-20(26)25(22)14-12-17-7-9-18(23)10-8-17/h7-10,15-16,19H,4-6,11-14H2,1-3H3,(H,24,27)/t15-,16+,19-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.955 g/mol  logS: -5.14122  SlogP: 4.20447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222077  Sterimol/B1: 2.26381  Sterimol/B2: 3.64628  Sterimol/B3: 5.19536
  Sterimol/B4: 9.44256  Sterimol/L: 15.9218 
 
 Surface and Volume Properties
  Accessible surface: 612.516  Positive charged surface: 362.28  Negative charged surface: 250.236  Volume: 386.125
  Hydrophobic surface: 518.79  Hydrophilic surface: 93.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.