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COMGENEX-ZINC06723613

 MMsINC code: MMs01194340
Type: Neutral
Formula: C18H21Cl2N3O
SMILES:   Clc1cc(ccc1Cl)Cn1ccnc1CN(C(=O)C(C)C)C1CC1
InChI:   InChI=1/C18H21Cl2N3O/c1-12(2)18(24)23(14-4-5-14)11-17-21-7-8-22(17)10-13-3-6-15(19)16(20)9-13/h3,6-9,12,14H,4-5,10-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.292 g/mol  logS: -3.95483  SlogP: 4.918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193768  Sterimol/B1: 2.08047  Sterimol/B2: 3.9244  Sterimol/B3: 4.34689
  Sterimol/B4: 8.17885  Sterimol/L: 14.1128 
 
 Surface and Volume Properties
  Accessible surface: 572.022  Positive charged surface: 324.815  Negative charged surface: 247.207  Volume: 341.75
  Hydrophobic surface: 458.012  Hydrophilic surface: 114.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.