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OTAVA-ZINC01954019

 MMsINC code: MMs02572993
Type: Neutral
Formula: C25H26ClN3O3
SMILES:   ClC1=C(Nc2cc(ccc2)C(=O)NC(C)c2ccccc2)C(=O)N(C1=O)C1CCCCC1
InChI:   InChI=1/C25H26ClN3O3/c1-16(17-9-4-2-5-10-17)27-23(30)18-11-8-12-19(15-18)28-22-21(26)24(31)29(25(22)32)20-13-6-3-7-14-20/h2,4-5,8-12,15-16,20,28H,3,6-7,13-14H2,1H3,(H,27,30)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.954 g/mol  logS: -6.89865  SlogP: 4.9458  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0509019  Sterimol/B1: 2.3184  Sterimol/B2: 3.11831  Sterimol/B3: 6.41512
  Sterimol/B4: 8.95298  Sterimol/L: 19.5892 
 
 Surface and Volume Properties
  Accessible surface: 744.719  Positive charged surface: 415.641  Negative charged surface: 329.078  Volume: 425.5
  Hydrophobic surface: 624.775  Hydrophilic surface: 119.944
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.