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NCID-ZINC01665588

 MMsINC code: MMs02301737
Type: Ionized
Formula: C17H26N3O+
SMILES:   O(CCC#N)CCC[NH+]1CCN(CC1)c1ccccc1C
InChI:   InChI=1/C17H25N3O/c1-16-6-2-3-7-17(16)20-12-10-19(11-13-20)9-5-15-21-14-4-8-18/h2-3,6-7H,4-5,9-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.415 g/mol  logS: -2.0988  SlogP: 1.0203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466488  Sterimol/B1: 2.21801  Sterimol/B2: 2.81393  Sterimol/B3: 4.16955
  Sterimol/B4: 6.12392  Sterimol/L: 20.9567 
 
 Surface and Volume Properties
  Accessible surface: 593.363  Positive charged surface: 449.85  Negative charged surface: 143.513  Volume: 313.375
  Hydrophobic surface: 471.886  Hydrophilic surface: 121.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02301736
NCID-ZINC01665588