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CHEMDIV-ZINC04786641

 MMsINC code: MMs00953518
Type: Neutral
Formula: C23H18ClN5O
SMILES:   Clc1ccc(NC(=O)C=2C(n3c4c(nc3NC=2C)cccc4)c2cccnc2)cc1
InChI:   InChI=1/C23H18ClN5O/c1-14-20(22(30)27-17-10-8-16(24)9-11-17)21(15-5-4-12-25-13-15)29-19-7-3-2-6-18(19)28-23(29)26-14/h2-13,21H,1H3,(H,26,28)(H,27,30)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.884 g/mol  logS: -6.07443  SlogP: 5.1078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124843  Sterimol/B1: 2.18068  Sterimol/B2: 4.16345  Sterimol/B3: 4.76501
  Sterimol/B4: 9.10278  Sterimol/L: 18.7259 
 
 Surface and Volume Properties
  Accessible surface: 643.572  Positive charged surface: 341.417  Negative charged surface: 302.155  Volume: 379.5
  Hydrophobic surface: 545.856  Hydrophilic surface: 97.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.