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ENAMINE-ZINC03516566

 MMsINC code: MMs01486428
Type: Neutral
Formula: C18H21ClN4O4
SMILES:   Clc1ccc(cc1)C1(NC(=O)N(CC(=O)NC(=O)NC2CCCC2)C1=O)C
InChI:   InChI=1/C18H21ClN4O4/c1-18(11-6-8-12(19)9-7-11)15(25)23(17(27)22-18)10-14(24)21-16(26)20-13-4-2-3-5-13/h6-9,13H,2-5,10H2,1H3,(H,22,27)(H2,20,21,24,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.843 g/mol  logS: -4.22091  SlogP: 2.1869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063817  Sterimol/B1: 2.76144  Sterimol/B2: 3.15505  Sterimol/B3: 4.55304
  Sterimol/B4: 8.71255  Sterimol/L: 17.06 
 
 Surface and Volume Properties
  Accessible surface: 649.566  Positive charged surface: 380.682  Negative charged surface: 268.884  Volume: 345.125
  Hydrophobic surface: 459.161  Hydrophilic surface: 190.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.