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PUBCHEM-ZINC02008457

 MMsINC code: MMs02847706
Type: Ionized
Formula: C26H35N2O+
SMILES:   OC1(C2CCCC1CCC2[NH+]1CCN(CC1)c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C26H34N2O/c29-26(20-21-8-3-1-4-9-21)22-10-7-13-24(26)25(15-14-22)28-18-16-27(17-19-28)23-11-5-2-6-12-23/h1-6,8-9,11-12,22,24-25,29H,7,10,13-20H2/p+1/t22-,24+,25+,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.579 g/mol  logS: -4.7341  SlogP: 2.94397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997384  Sterimol/B1: 2.46801  Sterimol/B2: 3.51548  Sterimol/B3: 4.75965
  Sterimol/B4: 7.74205  Sterimol/L: 19.5656 
 
 Surface and Volume Properties
  Accessible surface: 666.089  Positive charged surface: 471.505  Negative charged surface: 194.584  Volume: 419.625
  Hydrophobic surface: 625.666  Hydrophilic surface: 40.423
 
 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:


MMs02847705
PUBCHEM-ZINC02008457