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PUBCHEM-ZINC06204296

 MMsINC code: MMs03611904
Type: Ionized
Formula: C25H30N3+
SMILES:   [NH3+]CCCCc1c2cc(ccc2[nH]c1-c1cc2c(nc1)cccc2)CCCC
InChI:   InChI=1/C25H29N3/c1-2-3-8-18-12-13-24-22(15-18)21(10-6-7-14-26)25(28-24)20-16-19-9-4-5-11-23(19)27-17-20/h4-5,9,11-13,15-17,28H,2-3,6-8,10,14,26H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.536 g/mol  logS: -6.78362  SlogP: 5.29024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731511  Sterimol/B1: 2.61752  Sterimol/B2: 5.59479  Sterimol/B3: 6.21839
  Sterimol/B4: 7.27849  Sterimol/L: 20.1132 
 
 Surface and Volume Properties
  Accessible surface: 717.828  Positive charged surface: 517.126  Negative charged surface: 192.004  Volume: 404.875
  Hydrophobic surface: 574.745  Hydrophilic surface: 143.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03611903
PUBCHEM-ZINC06204296