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CHEMDIV-ZINC04686541

 MMsINC code: MMs00942004
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.194 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: 0.192709  Sterimol/B1: 3.92682  Sterimol/B2: 4.53317  Sterimol/B3: 4.69775
  Sterimol/B4: 7.60779  Sterimol/L: 15.6164 
 
 Surface and Volume Properties
  Accessible surface: 633.207  Positive charged surface: 366.452  Negative charged surface: 266.756  Volume: 388.25
  Hydrophobic surface: 526.86  Hydrophilic surface: 106.347
 
 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.