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ENAMINE-ZINC03554822

 MMsINC code: MMs01505791
Type: Ionized
Formula: C20H23N4O2+
SMILES:   O(C)c1cc2c(ccc(O)c2C[NH+]2CCN(CC2)c2ncccn2)cc1
InChI:   InChI=1/C20H22N4O2/c1-26-16-5-3-15-4-6-19(25)18(17(15)13-16)14-23-9-11-24(12-10-23)20-21-7-2-8-22-20/h2-8,13,25H,9-12,14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.43 g/mol  logS: -4.17344  SlogP: 1.5155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690753  Sterimol/B1: 2.54953  Sterimol/B2: 4.28179  Sterimol/B3: 4.28553
  Sterimol/B4: 8.78124  Sterimol/L: 18.3615 
 
 Surface and Volume Properties
  Accessible surface: 618.922  Positive charged surface: 482.778  Negative charged surface: 125.253  Volume: 344.875
  Hydrophobic surface: 533.298  Hydrophilic surface: 85.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01505790
ENAMINE-ZINC03554822