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PUBCHEM-ZINC05421881

 MMsINC code: MMs03264518
Type: Ionized
Formula: C25H33N2O+
SMILES:   OC1(C2CCCC1CCC2[NH+]1CCN(CC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H32N2O/c28-25(20-8-3-1-4-9-20)21-10-7-13-23(25)24(15-14-21)27-18-16-26(17-19-27)22-11-5-2-6-12-22/h1-6,8-9,11-12,21,23-24,28H,7,10,13-19H2/p+1/t21-,23+,24+,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.552 g/mol  logS: -4.67263  SlogP: 3.1695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122152  Sterimol/B1: 2.53288  Sterimol/B2: 3.39553  Sterimol/B3: 4.67303
  Sterimol/B4: 9.43809  Sterimol/L: 16.1804 
 
 Surface and Volume Properties
  Accessible surface: 640.963  Positive charged surface: 457.272  Negative charged surface: 183.692  Volume: 402.25
  Hydrophobic surface: 591.527  Hydrophilic surface: 49.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03264517
PUBCHEM-ZINC05421881