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NCID-ZINC01729563

 MMsINC code: MMs02352676
Type: Ionized
Formula: C15H19N2O+
SMILES:   OC(C1[NH2+]CCCC1)c1c2ncccc2ccc1
InChI:   InChI=1/C15H18N2O/c18-15(13-8-1-2-9-16-13)12-7-3-5-11-6-4-10-17-14(11)12/h3-7,10,13,15-16,18H,1-2,8-9H2/p+1/t13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.33 g/mol  logS: -2.24114  SlogP: 1.4796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691964  Sterimol/B1: 2.66058  Sterimol/B2: 2.9268  Sterimol/B3: 3.69813
  Sterimol/B4: 7.27593  Sterimol/L: 12.6285 
 
 Surface and Volume Properties
  Accessible surface: 457.917  Positive charged surface: 326.626  Negative charged surface: 125.884  Volume: 251.375
  Hydrophobic surface: 401.934  Hydrophilic surface: 55.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02352675
NCID-ZINC01729563