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ENAMINE-ZINC03347059

 MMsINC code: MMs01387050
Type: Neutral
Formula: C24H23N4+
SMILES:   [nH+]1ccccc1N1CCN(CC1)c1nc2c(cccc2)c(c1)-c1ccccc1
InChI:   InChI=1/C24H22N4/c1-2-8-19(9-3-1)21-18-24(26-22-11-5-4-10-20(21)22)28-16-14-27(15-17-28)23-12-6-7-13-25-23/h1-13,18H,14-17H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.476 g/mol  logS: -5.53779  SlogP: 4.0425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405139  Sterimol/B1: 2.2522  Sterimol/B2: 3.62016  Sterimol/B3: 3.78175
  Sterimol/B4: 9.73064  Sterimol/L: 18.3536 
 
 Surface and Volume Properties
  Accessible surface: 664.794  Positive charged surface: 452.271  Negative charged surface: 207.023  Volume: 375
  Hydrophobic surface: 582.008  Hydrophilic surface: 82.786
 
 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: 1
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Ions/Tautomers related molecules


MMs01387051
ENAMINE-ZINC03347059