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PUBCHEM-ZINC03689378

 MMsINC code: MMs03043053
Type: Ionized
Formula: C25H30N3+
SMILES:   [NH3+]CCCCc1c2c([nH]c1-c1c3c(nccc3)ccc1)c(ccc2)CCCC
InChI:   InChI=1/C25H29N3/c1-2-3-9-18-10-6-12-21-22(11-4-5-16-26)25(28-24(18)21)20-13-7-15-23-19(20)14-8-17-27-23/h6-8,10,12-15,17,28H,2-5,9,11,16,26H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.536 g/mol  logS: -6.47017  SlogP: 5.29024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197532  Sterimol/B1: 2.7153  Sterimol/B2: 4.95391  Sterimol/B3: 7.14661
  Sterimol/B4: 8.34425  Sterimol/L: 16.872 
 
 Surface and Volume Properties
  Accessible surface: 718.439  Positive charged surface: 524.701  Negative charged surface: 186.439  Volume: 403.375
  Hydrophobic surface: 583.342  Hydrophilic surface: 135.097
 
 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:


MMs03043052
PUBCHEM-ZINC03689378