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CHEMDIV-ZINC04569231

 MMsINC code: MMs00937956
Type: Neutral
Formula: C25H31ClN2O
SMILES:   Clc1ccc(cc1)C(N1CCC(CC1)Cc1ccccc1)C(=O)NC1CCCC1
InChI:   InChI=1/C25H31ClN2O/c26-22-12-10-21(11-13-22)24(25(29)27-23-8-4-5-9-23)28-16-14-20(15-17-28)18-19-6-2-1-3-7-19/h1-3,6-7,10-13,20,23-24H,4-5,8-9,14-18H2,(H,27,29)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.989 g/mol  logS: -5.89064  SlogP: 5.49007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759567  Sterimol/B1: 3.30388  Sterimol/B2: 3.85692  Sterimol/B3: 4.00023
  Sterimol/B4: 10.7039  Sterimol/L: 16.1321 
 
 Surface and Volume Properties
  Accessible surface: 715.029  Positive charged surface: 448.027  Negative charged surface: 267.002  Volume: 414
  Hydrophobic surface: 692.945  Hydrophilic surface: 22.084
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00937957
CHEMDIV-ZINC04569231