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ANALYTICONDISCOVERY-ZINC03842045

 MMsINC code: MMs00028829
Type: Neutral
Formula: C23H25ClN4O3
SMILES:   Clc1ccc(cc1)CC1NC(=O)C2N(CCN(C2)C(=O)c2ccc(N(C)C)cc2)C1=O
InChI:   InChI=1/C23H25ClN4O3/c1-26(2)18-9-5-16(6-10-18)22(30)27-11-12-28-20(14-27)21(29)25-19(23(28)31)13-15-3-7-17(24)8-4-15/h3-10,19-20H,11-14H2,1-2H3,(H,25,29)/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.931 g/mol  logS: -4.45292  SlogP: 1.80007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643088  Sterimol/B1: 2.62067  Sterimol/B2: 4.14639  Sterimol/B3: 4.40293
  Sterimol/B4: 9.22193  Sterimol/L: 17.6061 
 
 Surface and Volume Properties
  Accessible surface: 689.068  Positive charged surface: 430.694  Negative charged surface: 258.374  Volume: 405
  Hydrophobic surface: 571.67  Hydrophilic surface: 117.398
 
 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.