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ANALYTICONDISCOVERY-ZINC04260150

 MMsINC code: MMs00034273
Type: Neutral
Formula: C19H18ClN3O4
SMILES:   Clc1ccc(cc1)CC1NC(=O)C2N(CCN(C2)C(=O)c2occc2)C1=O
InChI:   InChI=1/C19H18ClN3O4/c20-13-5-3-12(4-6-13)10-14-18(25)23-8-7-22(11-15(23)17(24)21-14)19(26)16-2-1-9-27-16/h1-6,9,14-15H,7-8,10-11H2,(H,21,24)/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.823 g/mol  logS: -4.27708  SlogP: 1.32707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481594  Sterimol/B1: 2.63877  Sterimol/B2: 3.03548  Sterimol/B3: 3.71626
  Sterimol/B4: 8.15926  Sterimol/L: 16.9382 
 
 Surface and Volume Properties
  Accessible surface: 594.681  Positive charged surface: 315.644  Negative charged surface: 279.036  Volume: 337.125
  Hydrophobic surface: 474.457  Hydrophilic surface: 120.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.