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CHEMDIV-ZINC01447705

 MMsINC code: MMs00865954
Type: Neutral
Formula: C24H26N5+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2n(cc(c12)-c1ccccc1)-c1ccc(cc1)C)C
InChI:   InChI=1/C24H25N5/c1-18-8-10-20(11-9-18)29-16-21(19-6-4-3-5-7-19)22-23(25-17-26-24(22)29)28-14-12-27(2)13-15-28/h3-11,16-17H,12-15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.507 g/mol  logS: -6.69388  SlogP: 2.73062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490673  Sterimol/B1: 3.52488  Sterimol/B2: 3.99712  Sterimol/B3: 5.83157
  Sterimol/B4: 5.88163  Sterimol/L: 18.5605 
 
 Surface and Volume Properties
  Accessible surface: 650.213  Positive charged surface: 477.812  Negative charged surface: 169.582  Volume: 396.625
  Hydrophobic surface: 540.502  Hydrophilic surface: 109.711
 
 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


MMs00865955
CHEMDIV-ZINC01447705