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CHEMBRIDGE-ZINC04845816

MMsINC code: MMs00802240

Type: Neutral
Formula: C18H27ClN4O2
SMILES:   Clc1ccc(cc1)CN1CCN(CC1)CCNC(=O)C(=O)NC(C)C
InChI:   InChI=1/C18H27ClN4O2/c1-14(2)21-18(25)17(24)20-7-8-22-9-11-23(12-10-22)13-15-3-5-16(19)6-4-15/h3-6,14H,7-13H2,1-2H3,(H,20,24)(H,21,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=90.6609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.893 g/mol  logS: -3.03691  SlogP: 1.3648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311636  Sterimol/B1: 3.52352  Sterimol/B2: 3.57923  Sterimol/B3: 4.15555
  Sterimol/B4: 6.90951  Sterimol/L: 20.4499 
 
 Surface and Volume Properties
  Accessible surface: 679.162  Positive charged surface: 455.842  Negative charged surface: 223.32  Volume: 358
  Hydrophobic surface: 529.649  Hydrophilic surface: 149.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00802241
CHEMBRIDGE-ZINC04845816