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NCID-ZINC01592007

 MMsINC code: MMs02246558
Type: Neutral
Formula: C17H25N3O
SMILES:   O(C)c1cc2c(cc1)ccnc2NCCCN(CC)CC
InChI:   InChI=1/C17H25N3O/c1-4-20(5-2)12-6-10-18-17-16-13-15(21-3)8-7-14(16)9-11-19-17/h7-9,11,13H,4-6,10,12H2,1-3H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.407 g/mol  logS: -2.9168  SlogP: 3.3872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386755  Sterimol/B1: 2.2466  Sterimol/B2: 4.91926  Sterimol/B3: 5.11241
  Sterimol/B4: 6.60902  Sterimol/L: 15.9855 
 
 Surface and Volume Properties
  Accessible surface: 592.637  Positive charged surface: 452.57  Negative charged surface: 128.792  Volume: 306.75
  Hydrophobic surface: 509.513  Hydrophilic surface: 83.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02246559
NCID-ZINC01592007