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IFLAB-ZINC02966278

 MMsINC code: MMs02004021
Type: Neutral
Formula: C21H25N2O+
SMILES:   OC1(N2C(=[N+](C1)c1cc(ccc1C)C)CCCC2)c1ccccc1
InChI:   InChI=1/C21H25N2O/c1-16-11-12-17(2)19(14-16)22-15-21(24,18-8-4-3-5-9-18)23-13-7-6-10-20(22)23/h3-5,8-9,11-12,14,24H,6-7,10,13,15H2,1-2H3/q+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.444 g/mol  logS: -4.28422  SlogP: 4.00224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229952  Sterimol/B1: 3.39719  Sterimol/B2: 4.15301  Sterimol/B3: 5.18608
  Sterimol/B4: 5.8326  Sterimol/L: 14.4263 
 
 Surface and Volume Properties
  Accessible surface: 562.328  Positive charged surface: 381.691  Negative charged surface: 180.638  Volume: 336.875
  Hydrophobic surface: 516.945  Hydrophilic surface: 45.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules: no related molecules available.