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NCID-ZINC02022444

 MMsINC code: MMs02377791
Type: Ionized
Formula: C25H34NO+
SMILES:   OC(Cc1c2c(c3c(c1)cccc3)cccc2)C[NH+](CCCC)CCCC
InChI:   InChI=1/C25H33NO/c1-3-5-15-26(16-6-4-2)19-22(27)18-21-17-20-11-7-8-12-23(20)25-14-10-9-13-24(21)25/h7-14,17,22,27H,3-6,15-16,18-19H2,1-2H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.553 g/mol  logS: -6.93503  SlogP: 4.38147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145332  Sterimol/B1: 2.07404  Sterimol/B2: 4.51307  Sterimol/B3: 4.74649
  Sterimol/B4: 10.5282  Sterimol/L: 16.4536 
 
 Surface and Volume Properties
  Accessible surface: 712.244  Positive charged surface: 483.439  Negative charged surface: 208.756  Volume: 406.375
  Hydrophobic surface: 636.468  Hydrophilic surface: 75.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02377790
NCID-ZINC02022444