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CHEMDIV-ZINC06876003

 MMsINC code: MMs01051284
Type: Neutral
Formula: C17H25N3O2
SMILES:   O=C1N(Cc2c1cccc2)C(C(=O)NCCN(CC)CC)C
InChI:   InChI=1/C17H25N3O2/c1-4-19(5-2)11-10-18-16(21)13(3)20-12-14-8-6-7-9-15(14)17(20)22/h6-9,13H,4-5,10-12H2,1-3H3,(H,18,21)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.406 g/mol  logS: -2.59951  SlogP: 1.7553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665067  Sterimol/B1: 2.37281  Sterimol/B2: 3.51972  Sterimol/B3: 4.33019
  Sterimol/B4: 7.29423  Sterimol/L: 17.5207 
 
 Surface and Volume Properties
  Accessible surface: 601.339  Positive charged surface: 419.42  Negative charged surface: 181.919  Volume: 313.375
  Hydrophobic surface: 472.437  Hydrophilic surface: 128.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01051285
CHEMDIV-ZINC06876003