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ENAMINE-ZINC03519352

 MMsINC code: MMs01487959
Type: Neutral
Formula: C18H22ClN3O3
SMILES:   Clc1cc(ccc1)CNC(=O)CN1C(=O)C2(NC1=O)CCCCC2C
InChI:   InChI=1/C18H22ClN3O3/c1-12-5-2-3-8-18(12)16(24)22(17(25)21-18)11-15(23)20-10-13-6-4-7-14(19)9-13/h4,6-7,9,12H,2-3,5,8,10-11H2,1H3,(H,20,23)(H,21,25)/t12-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.845 g/mol  logS: -4.38216  SlogP: 2.7233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610995  Sterimol/B1: 2.08191  Sterimol/B2: 3.28115  Sterimol/B3: 4.87978
  Sterimol/B4: 6.64509  Sterimol/L: 18.3923 
 
 Surface and Volume Properties
  Accessible surface: 609.607  Positive charged surface: 353.052  Negative charged surface: 256.555  Volume: 334.625
  Hydrophobic surface: 467.279  Hydrophilic surface: 142.328
 
 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.