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NCID-ZINC01718140

 MMsINC code: MMs02343508
Type: Neutral
Formula: C25H30N3+
SMILES:   [nH+]1c2c(cccc2C)c(N2CCN(CC2)c2ccccc2)c2CCCCCc12
InChI:   InChI=1/C25H29N3/c1-19-9-8-13-22-24(19)26-23-14-7-3-6-12-21(23)25(22)28-17-15-27(16-18-28)20-10-4-2-5-11-20/h2,4-5,8-11,13H,3,6-7,12,14-18H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.536 g/mol  logS: -5.51153  SlogP: 4.55776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077508  Sterimol/B1: 3.51568  Sterimol/B2: 3.59814  Sterimol/B3: 3.70201
  Sterimol/B4: 9.12202  Sterimol/L: 17.0558 
 
 Surface and Volume Properties
  Accessible surface: 650.369  Positive charged surface: 463.558  Negative charged surface: 183.011  Volume: 396.75
  Hydrophobic surface: 613.516  Hydrophilic surface: 36.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02343509
NCID-ZINC01718140