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LOPAC-ZINC02570822

 MMsINC code: MMs02125784
Type: Ionized
Formula: C17H22NO+
SMILES:   O(C(CC[NH2+]C)c1ccccc1)c1ccccc1C
InChI:   InChI=1/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.369 g/mol  logS: -3.30795  SlogP: 2.79392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211323  Sterimol/B1: 2.52789  Sterimol/B2: 3.43446  Sterimol/B3: 5.36615
  Sterimol/B4: 8.58521  Sterimol/L: 12.8362 
 
 Surface and Volume Properties
  Accessible surface: 533.055  Positive charged surface: 370.008  Negative charged surface: 163.048  Volume: 286.625
  Hydrophobic surface: 472.458  Hydrophilic surface: 60.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02125783
LOPAC-ZINC02570822