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PUBCHEM-ZINC03737901

 MMsINC code: MMs03064972
Type: Ionized
Formula: C23H29N2O2+
SMILES:   O(CC)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1ccc(OC)cc1C(C)C
InChI:   InChI=1/C23H28N2O2/c1-5-27-16-7-9-21-20(13-16)18-10-11-24-22(23(18)25-21)17-8-6-15(26-4)12-19(17)14(2)3/h6-9,12-14,22,24-25H,5,10-11H2,1-4H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.497 g/mol  logS: -5.42791  SlogP: 4.00297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112056  Sterimol/B1: 4.31113  Sterimol/B2: 4.57542  Sterimol/B3: 5.77499
  Sterimol/B4: 5.80378  Sterimol/L: 18.149 
 
 Surface and Volume Properties
  Accessible surface: 675.214  Positive charged surface: 507.322  Negative charged surface: 162.227  Volume: 383.375
  Hydrophobic surface: 558.029  Hydrophilic surface: 117.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03064971
PUBCHEM-ZINC03737901