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PUBCHEM-ZINC02919420

 MMsINC code: MMs02959580
Type: Ionized
Formula: C23H30NO+
SMILES:   OC1(CC([NH2+]C(C1C)c1ccc(cc1)C)c1ccc(cc1)C)CC=C
InChI:   InChI=1/C23H29NO/c1-5-14-23(25)15-21(19-10-6-16(2)7-11-19)24-22(18(23)4)20-12-8-17(3)9-13-20/h5-13,18,21-22,24-25H,1,14-15H2,2-4H3/p+1/t18-,21-,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.499 g/mol  logS: -5.05994  SlogP: 4.18724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124944  Sterimol/B1: 2.47734  Sterimol/B2: 3.56014  Sterimol/B3: 3.89357
  Sterimol/B4: 11.0768  Sterimol/L: 16.2362 
 
 Surface and Volume Properties
  Accessible surface: 639.421  Positive charged surface: 408.295  Negative charged surface: 231.126  Volume: 373.625
  Hydrophobic surface: 540.464  Hydrophilic surface: 98.957
 
 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:


MMs02959579
PUBCHEM-ZINC02919420