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PUBCHEM-ZINC03689152

 MMsINC code: MMs03042911
Type: Ionized
Formula: C23H31N2+
SMILES:   [NH3+]CCCCc1c2c([nH]c1-c1cc(ccc1)C)c(ccc2)C(CC)C
InChI:   InChI=1/C23H30N2/c1-4-17(3)19-12-8-13-21-20(11-5-6-14-24)22(25-23(19)21)18-10-7-9-16(2)15-18/h7-10,12-13,15,17,25H,4-6,11,14,24H2,1-3H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.515 g/mol  logS: -6.35555  SlogP: 5.22139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106453  Sterimol/B1: 3.9442  Sterimol/B2: 4.53953  Sterimol/B3: 6.46273
  Sterimol/B4: 6.73969  Sterimol/L: 16.8449 
 
 Surface and Volume Properties
  Accessible surface: 685.407  Positive charged surface: 499.888  Negative charged surface: 181.051  Volume: 378
  Hydrophobic surface: 551.794  Hydrophilic surface: 133.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03042910
PUBCHEM-ZINC03689152