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CHEMDIV-ZINC06412099

 MMsINC code: MMs00998592
Type: Neutral
Formula: C23H24N5+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2n(cc(c12)-c1ccccc1)-c1ccccc1)C
InChI:   InChI=1/C23H23N5/c1-26-12-14-27(15-13-26)22-21-20(18-8-4-2-5-9-18)16-28(23(21)25-17-24-22)19-10-6-3-7-11-19/h2-11,16-17H,12-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.48 g/mol  logS: -6.21996  SlogP: 2.4222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621215  Sterimol/B1: 3.36053  Sterimol/B2: 4.15955  Sterimol/B3: 5.46045
  Sterimol/B4: 6.24114  Sterimol/L: 17.6456 
 
 Surface and Volume Properties
  Accessible surface: 615.381  Positive charged surface: 445.146  Negative charged surface: 167.056  Volume: 381.625
  Hydrophobic surface: 509.877  Hydrophilic surface: 105.504
 
 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


MMs00998593
CHEMDIV-ZINC06412099