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CHEMBRIDGE-ZINC01226083

 MMsINC code: MMs00690658
Type: Neutral
Formula: C25H23N4+
SMILES:   [NH+]1(CCN(CC1)c1ncccn1)Cc1c2c3c4c(cc2)cccc4ccc3cc1
InChI:   InChI=1/C25H22N4/c1-3-18-5-6-20-7-8-21(22-10-9-19(4-1)23(18)24(20)22)17-28-13-15-29(16-14-28)25-26-11-2-12-27-25/h1-12H,13-17H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.487 g/mol  logS: -7.69227  SlogP: 3.5455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852846  Sterimol/B1: 2.87318  Sterimol/B2: 3.00174  Sterimol/B3: 5.45271
  Sterimol/B4: 7.65894  Sterimol/L: 18.8816 
 
 Surface and Volume Properties
  Accessible surface: 643.77  Positive charged surface: 439.692  Negative charged surface: 173.24  Volume: 383.625
  Hydrophobic surface: 590.193  Hydrophilic surface: 53.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00690659
CHEMBRIDGE-ZINC01226083