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NCID-ZINC00024937

 MMsINC code: MMs02213089
Type: Neutral
Formula: C20H23N4+
SMILES:   [NH+](CCn1c2c(c3nc4cc(C)c(cc4nc13)C)cccc2)(C)C
InChI:   InChI=1/C20H22N4/c1-13-11-16-17(12-14(13)2)22-20-19(21-16)15-7-5-6-8-18(15)24(20)10-9-23(3)4/h5-8,11-12H,9-10H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.432 g/mol  logS: -5.21443  SlogP: 2.76544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404206  Sterimol/B1: 3.20058  Sterimol/B2: 3.38253  Sterimol/B3: 6.33004
  Sterimol/B4: 7.00069  Sterimol/L: 14.9224 
 
 Surface and Volume Properties
  Accessible surface: 593.887  Positive charged surface: 421.327  Negative charged surface: 167.24  Volume: 335
  Hydrophobic surface: 503.957  Hydrophilic surface: 89.93
 
 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


MMs02213090
NCID-ZINC00024937