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IFLAB-ZINC04374265

 MMsINC code: MMs02049405
Type: Neutral
Formula: C18H25ClN4O2
SMILES:   Clc1ccc(N2CC(NC(=O)N(C)C3CCN(CC3)C)CC2=O)cc1
InChI:   InChI=1/C18H25ClN4O2/c1-21-9-7-15(8-10-21)22(2)18(25)20-14-11-17(24)23(12-14)16-5-3-13(19)4-6-16/h3-6,14-15H,7-12H2,1-2H3,(H,20,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.877 g/mol  logS: -2.6041  SlogP: 2.1809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691446  Sterimol/B1: 3.54714  Sterimol/B2: 3.96664  Sterimol/B3: 4.3112
  Sterimol/B4: 5.2046  Sterimol/L: 19.7841 
 
 Surface and Volume Properties
  Accessible surface: 629.178  Positive charged surface: 433.897  Negative charged surface: 195.281  Volume: 346.125
  Hydrophobic surface: 562.404  Hydrophilic surface: 66.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02049406
IFLAB-ZINC04374265