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ENAMINE-ZINC03595673

 MMsINC code: MMs01519823
Type: Neutral
Formula: C18H21Cl2N3O3
SMILES:   Clc1cc(Cl)ccc1CNC(=O)CN1C(=O)C2(NC1=O)CCCCC2C
InChI:   InChI=1/C18H21Cl2N3O3/c1-11-4-2-3-7-18(11)16(25)23(17(26)22-18)10-15(24)21-9-12-5-6-13(19)8-14(12)20/h5-6,8,11H,2-4,7,9-10H2,1H3,(H,21,24)(H,22,26)/t11-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.29 g/mol  logS: -5.11645  SlogP: 3.3767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667692  Sterimol/B1: 2.15336  Sterimol/B2: 2.82847  Sterimol/B3: 4.99403
  Sterimol/B4: 6.09189  Sterimol/L: 18.4652 
 
 Surface and Volume Properties
  Accessible surface: 621.387  Positive charged surface: 337.348  Negative charged surface: 284.039  Volume: 346.25
  Hydrophobic surface: 484.311  Hydrophilic surface: 137.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.