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CHEMBRIDGE-ZINC04283279

 MMsINC code: MMs00767513
Type: Neutral
Formula: C25H26N4O
SMILES:   O=C(N1c2c(CCc3c1cccc3)cccc2)CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C25H26N4O/c30-25(19-27-15-17-28(18-16-27)24-11-5-6-14-26-24)29-22-9-3-1-7-20(22)12-13-21-8-2-4-10-23(21)29/h1-11,14H,12-13,15-19H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=210.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.51 g/mol  logS: -4.34534  SlogP: 3.66704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950509  Sterimol/B1: 2.47539  Sterimol/B2: 4.14659  Sterimol/B3: 4.21013
  Sterimol/B4: 9.61919  Sterimol/L: 17.6614 
 
 Surface and Volume Properties
  Accessible surface: 666.45  Positive charged surface: 459.778  Negative charged surface: 206.672  Volume: 397
  Hydrophobic surface: 629.943  Hydrophilic surface: 36.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00767514
CHEMBRIDGE-ZINC04283279