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ENAMINE-ZINC03229983

 MMsINC code: MMs01318529
Type: Neutral
Formula: C24H25N4+
SMILES:   [NH+]1(CCN(NC(=C)c2cccnc2)CC1)C1c2c(-c3c1cccc3)cccc2
InChI:   InChI=1/C24H24N4/c1-18(19-7-6-12-25-17-19)26-28-15-13-27(14-16-28)24-22-10-4-2-8-20(22)21-9-3-5-11-23(21)24/h2-12,17,24,26H,1,13-16H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.492 g/mol  logS: -4.35934  SlogP: 2.6229  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0914556  Sterimol/B1: 3.12803  Sterimol/B2: 3.99904  Sterimol/B3: 4.97681
  Sterimol/B4: 7.92026  Sterimol/L: 17.5558 
 
 Surface and Volume Properties
  Accessible surface: 652.86  Positive charged surface: 436.974  Negative charged surface: 209.778  Volume: 385.375
  Hydrophobic surface: 583.545  Hydrophilic surface: 69.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01318530
ENAMINE-ZINC03229983