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CHEMDIV-ZINC06800239

 MMsINC code: MMs01028748
Type: Neutral
Formula: C23H21ClN4O2
SMILES:   Clc1cc(ccc1)-c1nc(nc-2c1COc1c-2cccc1)N1CCC(CC1)C(=O)N
InChI:   InChI=1/C23H21ClN4O2/c24-16-5-3-4-15(12-16)20-18-13-30-19-7-2-1-6-17(19)21(18)27-23(26-20)28-10-8-14(9-11-28)22(25)29/h1-7,12,14H,8-11,13H2,(H2,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.9 g/mol  logS: -7.10174  SlogP: 4.3245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466362  Sterimol/B1: 2.45091  Sterimol/B2: 3.08356  Sterimol/B3: 4.12717
  Sterimol/B4: 12.8583  Sterimol/L: 16.083 
 
 Surface and Volume Properties
  Accessible surface: 663.094  Positive charged surface: 388.755  Negative charged surface: 266.77  Volume: 382.375
  Hydrophobic surface: 511.005  Hydrophilic surface: 152.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.