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PUBCHEM-ZINC02008158

 MMsINC code: MMs02847507
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2726 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: 0.113848  Sterimol/B1: 2.41681  Sterimol/B2: 4.564  Sterimol/B3: 6.43123
  Sterimol/B4: 6.8689  Sterimol/L: 18.0589 
 
 Surface and Volume Properties
  Accessible surface: 657.497  Positive charged surface: 492.137  Negative charged surface: 165.361  Volume: 390.875
  Hydrophobic surface: 609.148  Hydrophilic surface: 48.349
 
 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:


MMs02847506
PUBCHEM-ZINC02008158