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PUBCHEM-ZINC06016747

 MMsINC code: MMs03492844
Type: Neutral
Formula: C25H19ClN4O
SMILES:   Clc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NC(C)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C25H19ClN4O/c1-15(24-29-21-8-4-5-9-22(21)30-24)27-25(31)19-14-23(16-10-12-17(26)13-11-16)28-20-7-3-2-6-18(19)20/h2-15H,1H3,(H,27,31)(H,29,30)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.907 g/mol  logS: -7.59565  SlogP: 6.018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326218  Sterimol/B1: 2.21999  Sterimol/B2: 3.72221  Sterimol/B3: 4.78318
  Sterimol/B4: 11.5725  Sterimol/L: 17.3275 
 
 Surface and Volume Properties
  Accessible surface: 717.292  Positive charged surface: 356.154  Negative charged surface: 349.068  Volume: 397
  Hydrophobic surface: 613.213  Hydrophilic surface: 104.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.