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CHEMSTAR-ZINC01104463

 MMsINC code: MMs01077400
Type: Neutral
Formula: C21H21ClN4O2
SMILES:   Clc1ccccc1C(=O)Nc1n(ncc1C(=O)N(CC)CC)-c1ccccc1
InChI:   InChI=1/C21H21ClN4O2/c1-3-25(4-2)21(28)17-14-23-26(15-10-6-5-7-11-15)19(17)24-20(27)16-12-8-9-13-18(16)22/h5-14H,3-4H2,1-2H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.878 g/mol  logS: -5.24889  SlogP: 4.26  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105465  Sterimol/B1: 2.44732  Sterimol/B2: 5.04518  Sterimol/B3: 5.73103
  Sterimol/B4: 8.12717  Sterimol/L: 15.4906 
 
 Surface and Volume Properties
  Accessible surface: 621.941  Positive charged surface: 346.497  Negative charged surface: 275.445  Volume: 372.125
  Hydrophobic surface: 533.126  Hydrophilic surface: 88.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.