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NCID-ZINC04823133

 MMsINC code: MMs02409860
Type: Neutral
Formula: C25H30N3+
SMILES:   [nH+]1c2c(CCCCC2)c(N2CCN(CC2)c2ccccc2C)c2c1cccc2
InChI:   InChI=1/C25H29N3/c1-19-9-5-8-14-24(19)27-15-17-28(18-16-27)25-20-10-3-2-4-12-22(20)26-23-13-7-6-11-21(23)25/h5-9,11,13-14H,2-4,10,12,15-18H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.947 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: 0.0635665  Sterimol/B1: 2.93822  Sterimol/B2: 4.1832  Sterimol/B3: 5.10356
  Sterimol/B4: 7.63379  Sterimol/L: 16.448 
 
 Surface and Volume Properties
  Accessible surface: 643.392  Positive charged surface: 452.718  Negative charged surface: 187.018  Volume: 396.25
  Hydrophobic surface: 598.696  Hydrophilic surface: 44.696
 
 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


MMs02409861
NCID-ZINC04823133