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CHEMDIV-ZINC04739208

 MMsINC code: MMs00946395
Type: Neutral
Formula: C25H23N4+
SMILES:   [nH+]1c-2n(N=C(c3c-2cccc3)c2ccc(cc2)C)c2cc(N3CCCC3)ccc12
InChI:   InChI=1/C25H22N4/c1-17-8-10-18(11-9-17)24-20-6-2-3-7-21(20)25-26-22-13-12-19(28-14-4-5-15-28)16-23(22)29(25)27-24/h2-3,6-13,16H,4-5,14-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.487 g/mol  logS: -7.74191  SlogP: 4.64512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349992  Sterimol/B1: 2.41416  Sterimol/B2: 3.63258  Sterimol/B3: 3.67056
  Sterimol/B4: 10.9863  Sterimol/L: 17.0251 
 
 Surface and Volume Properties
  Accessible surface: 677.814  Positive charged surface: 455.687  Negative charged surface: 222.127  Volume: 381.875
  Hydrophobic surface: 609.793  Hydrophilic surface: 68.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00946396
CHEMDIV-ZINC04739208