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CHEMDIV-ZINC01447565

 MMsINC code: MMs00865877
Type: Neutral
Formula: C24H26N5+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2n(cc(c12)-c1ccccc1)-c1cc(ccc1)C)C
InChI:   InChI=1/C24H25N5/c1-18-7-6-10-20(15-18)29-16-21(19-8-4-3-5-9-19)22-23(25-17-26-24(22)29)28-13-11-27(2)12-14-28/h3-10,15-17H,11-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.809 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: 0.0534439  Sterimol/B1: 3.55404  Sterimol/B2: 3.89563  Sterimol/B3: 4.27437
  Sterimol/B4: 7.80943  Sterimol/L: 17.8114 
 
 Surface and Volume Properties
  Accessible surface: 649.384  Positive charged surface: 474.724  Negative charged surface: 171.406  Volume: 398.75
  Hydrophobic surface: 540.739  Hydrophilic surface: 108.645
 
 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


MMs00865878
CHEMDIV-ZINC01447565