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ENAMINE-ZINC03487414

MMsINC code: MMs01469240

Type: Neutral
Formula: C17H21Cl2N3O3
SMILES:   Clc1cc(Cl)ccc1CCNC(=O)CN1C(=O)C(NC1=O)CC(C)C
InChI:   InChI=1/C17H21Cl2N3O3/c1-10(2)7-14-16(24)22(17(25)21-14)9-15(23)20-6-5-11-3-4-12(18)8-13(11)19/h3-4,8,10,14H,5-7,9H2,1-2H3,(H,20,23)(H,21,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=30.5884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.279 g/mol  logS: -5.06443  SlogP: 2.61857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421988  Sterimol/B1: 2.42224  Sterimol/B2: 3.05623  Sterimol/B3: 4.83387
  Sterimol/B4: 5.96237  Sterimol/L: 20.8921 
 
 Surface and Volume Properties
  Accessible surface: 647.481  Positive charged surface: 342.267  Negative charged surface: 305.214  Volume: 344.625
  Hydrophobic surface: 459.29  Hydrophilic surface: 188.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.