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CHEMDIV-ZINC03044570

 MMsINC code: MMs00907318
Type: Ionized
Formula: C23H27N4O+
SMILES:   O=C(NCCC[NH+]1CCCCC1)c1cc(nc2c1cccc2)-c1ccncc1
InChI:   InChI=1/C23H26N4O/c28-23(25-11-6-16-27-14-4-1-5-15-27)20-17-22(18-9-12-24-13-10-18)26-21-8-3-2-7-19(20)21/h2-3,7-10,12-13,17H,1,4-6,11,14-16H2,(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.496 g/mol  logS: -4.08601  SlogP: 2.4855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706619  Sterimol/B1: 2.54958  Sterimol/B2: 4.16327  Sterimol/B3: 4.61508
  Sterimol/B4: 10.9359  Sterimol/L: 17.3541 
 
 Surface and Volume Properties
  Accessible surface: 689.143  Positive charged surface: 508.06  Negative charged surface: 172.419  Volume: 386.125
  Hydrophobic surface: 595.267  Hydrophilic surface: 93.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00907317
CHEMDIV-ZINC03044570