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CHEMBRIDGE-ZINC03878856

 MMsINC code: MMs00756031
Type: Neutral
Formula: C26H30N4O2
SMILES:   O=C(CN1CCN(CC1)CC(=O)Nc1c2c(nc(CC)c1C)cccc2)c1ccccc1
InChI:   InChI=1/C26H30N4O2/c1-3-22-19(2)26(21-11-7-8-12-23(21)27-22)28-25(32)18-30-15-13-29(14-16-30)17-24(31)20-9-5-4-6-10-20/h4-12H,3,13-18H2,1-2H3,(H,27,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.552 g/mol  logS: -4.89501  SlogP: 3.54459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054089  Sterimol/B1: 2.57452  Sterimol/B2: 3.21318  Sterimol/B3: 4.7723
  Sterimol/B4: 9.30341  Sterimol/L: 20.7739 
 
 Surface and Volume Properties
  Accessible surface: 739.512  Positive charged surface: 491.663  Negative charged surface: 243.487  Volume: 433.375
  Hydrophobic surface: 642.653  Hydrophilic surface: 96.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00756032
CHEMBRIDGE-ZINC03878856