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IFLAB-ZINC04376320

 MMsINC code: MMs02050169
Type: Neutral
Formula: C20H24ClN3O4
SMILES:   Clc1ccc(cc1)CCNC(=O)C(=O)NCC(N1CCOCC1)c1occc1
InChI:   InChI=1/C20H24ClN3O4/c21-16-5-3-15(4-6-16)7-8-22-19(25)20(26)23-14-17(18-2-1-11-28-18)24-9-12-27-13-10-24/h1-6,11,17H,7-10,12-14H2,(H,22,25)(H,23,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.882 g/mol  logS: -4.20818  SlogP: 1.87687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461114  Sterimol/B1: 2.09731  Sterimol/B2: 3.61117  Sterimol/B3: 3.808
  Sterimol/B4: 7.3022  Sterimol/L: 21.3176 
 
 Surface and Volume Properties
  Accessible surface: 695.83  Positive charged surface: 428.6  Negative charged surface: 267.23  Volume: 374.375
  Hydrophobic surface: 585.293  Hydrophilic surface: 110.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02050170
IFLAB-ZINC04376320