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CHEMBRIDGE-ZINC04991864

 MMsINC code: MMs00823407
Type: Ionized
Formula: C23H32NO+
SMILES:   OC1(CCC)C(C)C([NH+](C)C(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H31NO/c1-5-16-23(25)17(2)21(19-12-8-6-9-13-19)24(4)22(18(23)3)20-14-10-7-11-15-20/h6-15,17-18,21-22,25H,5,16H2,1-4H3/p+1/t17-,18-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.515 g/mol  logS: -4.79742  SlogP: 3.9917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260563  Sterimol/B1: 1.969  Sterimol/B2: 3.84031  Sterimol/B3: 4.52175
  Sterimol/B4: 10.1565  Sterimol/L: 14.2223 
 
 Surface and Volume Properties
  Accessible surface: 600.69  Positive charged surface: 415.338  Negative charged surface: 185.352  Volume: 379.125
  Hydrophobic surface: 512.581  Hydrophilic surface: 88.109
 
 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:


MMs00823406
CHEMBRIDGE-ZINC04991864