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IBS-ZINC04853808

 MMsINC code: MMs01901430
Type: Neutral
Formula: C21H20ClN3O2
SMILES:   Clc1cc(N2C(=O)C3C(N4N(CCC4)C3c3ccc(cc3)C)C2=O)ccc1
InChI:   InChI=1/C21H20ClN3O2/c1-13-6-8-14(9-7-13)18-17-19(24-11-3-10-23(18)24)21(27)25(20(17)26)16-5-2-4-15(22)12-16/h2,4-9,12,17-19H,3,10-11H2,1H3/t17-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.863 g/mol  logS: -4.68299  SlogP: 3.27952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102602  Sterimol/B1: 2.62491  Sterimol/B2: 3.37911  Sterimol/B3: 4.95654
  Sterimol/B4: 8.08408  Sterimol/L: 15.9955 
 
 Surface and Volume Properties
  Accessible surface: 593.497  Positive charged surface: 322.466  Negative charged surface: 271.03  Volume: 344.5
  Hydrophobic surface: 519.343  Hydrophilic surface: 74.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.