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ENAMINE-ZINC05903474

 MMsINC code: MMs01645117
Type: Neutral
Formula: C24H23N6+
SMILES:   [nH+]1c2c([nH]c1C1(C3N(CCC3)c3n(nc(c3C1)C)-c1ccccc1)C#N)cccc
2
InChI:   InChI=1/C24H22N6/c1-16-18-14-24(15-25,23-26-19-10-5-6-11-20(19)27-23)21-12-7-13-29(21)22(18)30(28-16)17-8-3-2-4-9-17/h2-6,8-11,21H,7,12-14H2,1H3,(H,26,27)/p+1/t21-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.49 g/mol  logS: -5.01009  SlogP: 3.46257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.360428  Sterimol/B1: 2.23434  Sterimol/B2: 2.50594  Sterimol/B3: 8.61648
  Sterimol/B4: 9.08607  Sterimol/L: 15.3639 
 
 Surface and Volume Properties
  Accessible surface: 643.961  Positive charged surface: 389.771  Negative charged surface: 254.19  Volume: 388.125
  Hydrophobic surface: 547.832  Hydrophilic surface: 96.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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


MMs01645118
ENAMINE-ZINC05903474