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PUBCHEM-ZINC06762632

 MMsINC code: MMs03856029
Type: Ionized
Formula: C24H33N4O+
SMILES:   o1c(ccc1-c1ccc(cc1)C([NH3+])NC(C)C)-c1ccc(cc1)C(NC(C)C)N
InChI:   InChI=1/C24H32N4O/c1-15(2)27-23(25)19-9-5-17(6-10-19)21-13-14-22(29-21)18-7-11-20(12-8-18)24(26)28-16(3)4/h5-16,23-24,27-28H,25-26H2,1-4H3/p+1/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.89539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.555 g/mol  logS: -5.68352  SlogP: 3.9984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417887  Sterimol/B1: 2.25075  Sterimol/B2: 2.53985  Sterimol/B3: 6.34448
  Sterimol/B4: 7.94355  Sterimol/L: 23.0268 
 
 Surface and Volume Properties
  Accessible surface: 756.334  Positive charged surface: 513.745  Negative charged surface: 242.589  Volume: 420
  Hydrophobic surface: 564.671  Hydrophilic surface: 191.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03856028
PUBCHEM-ZINC06762632