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CHEMDIV-ZINC04910886

 MMsINC code: MMs00964547
Type: Neutral
Formula: C24H28N4O
SMILES:   O=C(Nc1ccccc1N1CCN(CC1)C)C(n1cccc1)Cc1ccccc1
InChI:   InChI=1/C24H28N4O/c1-26-15-17-28(18-16-26)22-12-6-5-11-21(22)25-24(29)23(27-13-7-8-14-27)19-20-9-3-2-4-10-20/h2-14,23H,15-19H2,1H3,(H,25,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.515 g/mol  logS: -3.52205  SlogP: 3.75787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948716  Sterimol/B1: 1.969  Sterimol/B2: 3.36031  Sterimol/B3: 4.49517
  Sterimol/B4: 10.5467  Sterimol/L: 15.767 
 
 Surface and Volume Properties
  Accessible surface: 653.048  Positive charged surface: 467.928  Negative charged surface: 185.12  Volume: 399.625
  Hydrophobic surface: 607.365  Hydrophilic surface: 45.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00964548
CHEMDIV-ZINC04910886