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CHEMDIV-ZINC01447586

 MMsINC code: MMs00865892
Type: Neutral
Formula: C25H28N5+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2n(cc(c12)-c1ccccc1)-c1ccc(cc1)C)CC
InChI:   InChI=1/C25H27N5/c1-3-28-13-15-29(16-14-28)24-23-22(20-7-5-4-6-8-20)17-30(25(23)27-18-26-24)21-11-9-19(2)10-12-21/h4-12,17-18H,3,13-16H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.534 g/mol  logS: -7.02109  SlogP: 3.12072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513665  Sterimol/B1: 2.22114  Sterimol/B2: 5.30138  Sterimol/B3: 5.68074
  Sterimol/B4: 6.04606  Sterimol/L: 19.6682 
 
 Surface and Volume Properties
  Accessible surface: 675.356  Positive charged surface: 479.882  Negative charged surface: 192.655  Volume: 412.625
  Hydrophobic surface: 566.884  Hydrophilic surface: 108.472
 
 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


MMs00865893
CHEMDIV-ZINC01447586