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CHEMDIV-ZINC05067574

 MMsINC code: MMs00986610
Type: Neutral
Formula: C18H25N3O3
SMILES:   O(CCCC(=O)NCCN(C)C)C1=CC(=O)N(c2c1cccc2)C
InChI:   InChI=1/C18H25N3O3/c1-20(2)11-10-19-17(22)9-6-12-24-16-13-18(23)21(3)15-8-5-4-7-14(15)16/h4-5,7-8,13H,6,9-12H2,1-3H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.416 g/mol  logS: -2.34976  SlogP: 1.4785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118492  Sterimol/B1: 3.05921  Sterimol/B2: 3.07552  Sterimol/B3: 3.1042
  Sterimol/B4: 7.3496  Sterimol/L: 20.6217 
 
 Surface and Volume Properties
  Accessible surface: 639.536  Positive charged surface: 494.377  Negative charged surface: 145.159  Volume: 332.625
  Hydrophobic surface: 543.449  Hydrophilic surface: 96.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00986611
CHEMDIV-ZINC05067574