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PUBCHEM-ZINC03737400

 MMsINC code: MMs03064602
Type: Ionized
Formula: C24H31N2O2+
SMILES:   O(C)c1ccc(cc1C(C)(C)C)C1[NH2+]CCc2c1[nH]c1c2cc(OCC)cc1
InChI:   InChI=1/C24H30N2O2/c1-6-28-16-8-9-20-18(14-16)17-11-12-25-22(23(17)26-20)15-7-10-21(27-5)19(13-15)24(2,3)4/h7-10,13-14,22,25-26H,6,11-12H2,1-5H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.524 g/mol  logS: -5.62968  SlogP: 4.17707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876588  Sterimol/B1: 3.74576  Sterimol/B2: 4.36611  Sterimol/B3: 4.89054
  Sterimol/B4: 7.13789  Sterimol/L: 19.8057 
 
 Surface and Volume Properties
  Accessible surface: 694.526  Positive charged surface: 532.642  Negative charged surface: 156.717  Volume: 399.875
  Hydrophobic surface: 568.96  Hydrophilic surface: 125.566
 
 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:


MMs03064601
PUBCHEM-ZINC03737400