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PUBCHEM-ZINC02008160

 MMsINC code: MMs02847509
Type: Ionized
Formula: C24H33N2+
SMILES:   [NH+]1(CCCCC1)CCCN1CC(c2c1cccc2)(CC)c1ccccc1
InChI:   InChI=1/C24H32N2/c1-2-24(21-12-5-3-6-13-21)20-26(23-15-8-7-14-22(23)24)19-11-18-25-16-9-4-10-17-25/h3,5-8,12-15H,2,4,9-11,16-20H2,1H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.542 g/mol  logS: -4.68503  SlogP: 3.6616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145997  Sterimol/B1: 2.12723  Sterimol/B2: 2.24928  Sterimol/B3: 6.86692
  Sterimol/B4: 8.96803  Sterimol/L: 15.9037 
 
 Surface and Volume Properties
  Accessible surface: 657.14  Positive charged surface: 487.396  Negative charged surface: 169.744  Volume: 392.875
  Hydrophobic surface: 607.744  Hydrophilic surface: 49.396
 
 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:


MMs02847508
PUBCHEM-ZINC02008160