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APOLLO-ZINC04222978

 MMsINC code: MMs00056938
Type: Neutral
Formula: C15H21ClN2O2
SMILES:   Clc1ccc(cc1)C1NCCN(C1)C(OC(C)(C)C)=O
InChI:   InChI=1/C15H21ClN2O2/c1-15(2,3)20-14(19)18-9-8-17-13(10-18)11-4-6-12(16)7-5-11/h4-7,13,17H,8-10H2,1-3H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.798 g/mol  logS: -3.13354  SlogP: 3.3169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815707  Sterimol/B1: 2.32618  Sterimol/B2: 2.86611  Sterimol/B3: 4.88792
  Sterimol/B4: 6.21662  Sterimol/L: 16.9252 
 
 Surface and Volume Properties
  Accessible surface: 543.579  Positive charged surface: 349.638  Negative charged surface: 193.941  Volume: 287
  Hydrophobic surface: 452.4  Hydrophilic surface: 91.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00056939
APOLLO-ZINC04222978