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PUBCHEM-ZINC03707612

 MMsINC code: MMs03052243
Type: Neutral
Formula: C24H28N4O
SMILES:   O(Cc1ccccc1)c1ccc(-n2nc(c3CCNc23)C2CCCN(C2)C)cc1
InChI:   InChI=1/C24H28N4O/c1-27-15-5-8-19(16-27)23-22-13-14-25-24(22)28(26-23)20-9-11-21(12-10-20)29-17-18-6-3-2-4-7-18/h2-4,6-7,9-12,19,25H,5,8,13-17H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.515 g/mol  logS: -4.16144  SlogP: 4.49487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502064  Sterimol/B1: 2.31693  Sterimol/B2: 2.36635  Sterimol/B3: 6.02324
  Sterimol/B4: 8.86841  Sterimol/L: 20.791 
 
 Surface and Volume Properties
  Accessible surface: 714.281  Positive charged surface: 516.951  Negative charged surface: 197.33  Volume: 398.25
  Hydrophobic surface: 661.987  Hydrophilic surface: 52.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03052244
PUBCHEM-ZINC03707612