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AURORAFEINCHEMIE-ZINC04023616

 MMsINC code: MMs00460901
Type: Ionized
Formula: C23H42NO+
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC3)CCCC1)C)C[NH2+]C(C)C
InChI:   InChI=1/C23H41NO/c1-16(2)24-15-23(25)14-11-20-18-9-8-17-7-5-6-12-21(17,3)19(18)10-13-22(20,23)4/h16-20,24-25H,5-15H2,1-4H3/p+1/t17-,18+,19-,20+,21+,22+,23+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.595 g/mol  logS: -7.02095  SlogP: 4.1221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819688  Sterimol/B1: 2.04601  Sterimol/B2: 3.7089  Sterimol/B3: 3.71479
  Sterimol/B4: 6.54017  Sterimol/L: 18.3041 
 
 Surface and Volume Properties
  Accessible surface: 610.693  Positive charged surface: 494.123  Negative charged surface: 116.57  Volume: 392
  Hydrophobic surface: 515.707  Hydrophilic surface: 94.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 7
 
 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:


MMs00460900
AURORAFEINCHEMIE-ZINC04023616