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PUBCHEM-ZINC03632768

 MMsINC code: MMs03028302
Type: Ionized
Formula: C19H24NO+
SMILES:   OC(C1[NH2+]CCCCC1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H23NO/c21-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-20-18/h1-2,4-7,10-13,18,20-21H,3,8-9,14-15H2/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.407 g/mol  logS: -3.62227  SlogP: 2.74  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20495  Sterimol/B1: 2.21988  Sterimol/B2: 3.74641  Sterimol/B3: 4.01435
  Sterimol/B4: 9.39199  Sterimol/L: 12.4881 
 
 Surface and Volume Properties
  Accessible surface: 528.652  Positive charged surface: 361.171  Negative charged surface: 167.481  Volume: 304.625
  Hydrophobic surface: 490.814  Hydrophilic surface: 37.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03028301
PUBCHEM-ZINC03632768