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PUBCHEM-ZINC02008232

 MMsINC code: MMs02847588
Type: Ionized
Formula: C22H29N2+
SMILES:   [NH+]1(CCCCC1)CCN1CC(c2c1cccc2)(C)c1ccccc1
InChI:   InChI=1/C22H28N2/c1-22(19-10-4-2-5-11-19)18-24(21-13-7-6-12-20(21)22)17-16-23-14-8-3-9-15-23/h2,4-7,10-13H,3,8-9,14-18H2,1H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.488 g/mol  logS: -3.96804  SlogP: 2.8814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994514  Sterimol/B1: 1.99409  Sterimol/B2: 4.30909  Sterimol/B3: 5.86692
  Sterimol/B4: 6.8124  Sterimol/L: 16.9915 
 
 Surface and Volume Properties
  Accessible surface: 611.747  Positive charged surface: 445.742  Negative charged surface: 166.004  Volume: 357.125
  Hydrophobic surface: 569.062  Hydrophilic surface: 42.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02847587
PUBCHEM-ZINC02008232