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PUBCHEM-ZINC06091794

 MMsINC code: MMs03537853
Type: Ionized
Formula: C20H24N4O2+2
SMILES:   Oc1ccc2[nH]cc(c2c1-c1c2c([nH]cc2CC[NH3+])ccc1O)CC[NH3+]
InChI:   InChI=1/C20H22N4O2/c21-7-5-11-9-23-13-1-3-15(25)19(17(11)13)20-16(26)4-2-14-18(20)12(6-8-22)10-24-14/h1-4,9-10,23-26H,5-8,21-22H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.438 g/mol  logS: -3.07116  SlogP: 1.29614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248746  Sterimol/B1: 2.78154  Sterimol/B2: 3.38361  Sterimol/B3: 4.6776
  Sterimol/B4: 9.3661  Sterimol/L: 13.551 
 
 Surface and Volume Properties
  Accessible surface: 557.789  Positive charged surface: 424.302  Negative charged surface: 133.207  Volume: 344.625
  Hydrophobic surface: 280.786  Hydrophilic surface: 277.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs03537852
PUBCHEM-ZINC06091794