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CHEMDIV-ZINC06771830

 MMsINC code: MMs01019401
Type: Neutral
Formula: C24H24N4O2
SMILES:   O=C1Nc2c(-c3n(C)c(cc13)C(=O)N1CCN(CC1)Cc1ccccc1)cccc2
InChI:   InChI=1/C24H24N4O2/c1-26-21(15-19-22(26)18-9-5-6-10-20(18)25-23(19)29)24(30)28-13-11-27(12-14-28)16-17-7-3-2-4-8-17/h2-10,15H,11-14,16H2,1H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.482 g/mol  logS: -4.44947  SlogP: 3.8414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361717  Sterimol/B1: 2.8618  Sterimol/B2: 3.18295  Sterimol/B3: 3.9756
  Sterimol/B4: 7.8335  Sterimol/L: 18.8126 
 
 Surface and Volume Properties
  Accessible surface: 657.553  Positive charged surface: 425.213  Negative charged surface: 232.34  Volume: 388.25
  Hydrophobic surface: 540.288  Hydrophilic surface: 117.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01019402
CHEMDIV-ZINC06771830