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PUBCHEM-ZINC05763160

MMsINC code: MMs03376423

Type: Ionized
Formula: C24H26N+
SMILES:   [NH2+](C(Cc1ccccc1)C)C1Cc2c(Cc3c1cccc3)cccc2
InChI:   InChI=1/C24H25N/c1-18(15-19-9-3-2-4-10-19)25-24-17-21-12-6-5-11-20(21)16-22-13-7-8-14-23(22)24/h2-14,18,24-25H,15-17H2,1H3/p+1/t18-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=87.5486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.479 g/mol  logS: -5.55782  SlogP: 4.16461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297901  Sterimol/B1: 2.26509  Sterimol/B2: 3.77709  Sterimol/B3: 7.30091
  Sterimol/B4: 7.68014  Sterimol/L: 12.3991 
 
 Surface and Volume Properties
  Accessible surface: 605.996  Positive charged surface: 370.444  Negative charged surface: 235.551  Volume: 360.25
  Hydrophobic surface: 581.5  Hydrophilic surface: 24.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs03376422
PUBCHEM-ZINC05763160