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PUBCHEM-ZINC03687892

 MMsINC code: MMs03042363
Type: Ionized
Formula: C25H35N2+
SMILES:   [NH3+]CCCCc1c2cc(ccc2[nH]c1-c1c(cc(cc1C)C)C)C(CC)C
InChI:   InChI=1/C25H34N2/c1-6-17(3)20-10-11-23-22(15-20)21(9-7-8-12-26)25(27-23)24-18(4)13-16(2)14-19(24)5/h10-11,13-15,17,27H,6-9,12,26H2,1-5H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.569 g/mol  logS: -7.61684  SlogP: 5.83823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122301  Sterimol/B1: 3.44367  Sterimol/B2: 5.12942  Sterimol/B3: 5.97259
  Sterimol/B4: 7.55858  Sterimol/L: 17.9721 
 
 Surface and Volume Properties
  Accessible surface: 722.426  Positive charged surface: 526.741  Negative charged surface: 191.426  Volume: 412.375
  Hydrophobic surface: 586.231  Hydrophilic surface: 136.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03042362
PUBCHEM-ZINC03687892