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NCID-ZINC04934216

 MMsINC code: MMs02417025
Type: Neutral
Formula: C24H32N4O2
SMILES:   Oc1ccccc1\C=N\CCCN1CCN(CC1)CCC\N=C\c1ccccc1O
InChI:   InChI=1/C24H32N4O2/c29-23-9-3-1-7-21(23)19-25-11-5-13-27-15-17-28(18-16-27)14-6-12-26-20-22-8-2-4-10-24(22)30/h1-4,7-10,19-20,29-30H,5-6,11-18H2/b25-19+,26-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.546 g/mol  logS: -3.00524  SlogP: 3.0336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271042  Sterimol/B1: 2.88457  Sterimol/B2: 4.17213  Sterimol/B3: 4.99116
  Sterimol/B4: 7.33427  Sterimol/L: 24.4739 
 
 Surface and Volume Properties
  Accessible surface: 790.126  Positive charged surface: 603.573  Negative charged surface: 186.554  Volume: 424
  Hydrophobic surface: 680.618  Hydrophilic surface: 109.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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


MMs02417026
NCID-ZINC04934216