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CHEMDIV-ZINC00262426

 MMsINC code: MMs00847731
Type: Neutral
Formula: C17H25N3O2
SMILES:   O=C(NC(C)c1ccccc1)C1CCCN(C1)C(=O)N(C)C
InChI:   InChI=1/C17H25N3O2/c1-13(14-8-5-4-6-9-14)18-16(21)15-10-7-11-20(12-15)17(22)19(2)3/h4-6,8-9,13,15H,7,10-12H2,1-3H3,(H,18,21)/t13-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.406 g/mol  logS: -1.96889  SlogP: 2.3529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955857  Sterimol/B1: 2.45529  Sterimol/B2: 2.82869  Sterimol/B3: 4.45632
  Sterimol/B4: 8.05789  Sterimol/L: 13.806 
 
 Surface and Volume Properties
  Accessible surface: 575.066  Positive charged surface: 421.32  Negative charged surface: 153.747  Volume: 310.625
  Hydrophobic surface: 497.677  Hydrophilic surface: 77.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.