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CHEMDIV-ZINC06876101

 MMsINC code: MMs01051328
Type: Neutral
Formula: C17H23N3O2
SMILES:   O=C1N(Cc2c1cccc2)C(C(=O)N1CCN(CC1)CC)C
InChI:   InChI=1/C17H23N3O2/c1-3-18-8-10-19(11-9-18)16(21)13(2)20-12-14-6-4-5-7-15(14)17(20)22/h4-7,13H,3,8-12H2,1-2H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.39 g/mol  logS: -2.31515  SlogP: 1.4614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954979  Sterimol/B1: 2.38325  Sterimol/B2: 3.67625  Sterimol/B3: 4.14008
  Sterimol/B4: 5.68639  Sterimol/L: 17.3833 
 
 Surface and Volume Properties
  Accessible surface: 554.424  Positive charged surface: 400.508  Negative charged surface: 153.917  Volume: 304.125
  Hydrophobic surface: 462.544  Hydrophilic surface: 91.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01051329
CHEMDIV-ZINC06876101