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CHEMBRIDGE-ZINC00754598

 MMsINC code: MMs00643516
Type: Neutral
Formula: C23H27N3O
SMILES:   O=C(Nc1c2c(nc(CC)c1C)cccc2)CNC(Cc1ccccc1)C
InChI:   InChI=1/C23H27N3O/c1-4-20-17(3)23(19-12-8-9-13-21(19)25-20)26-22(27)15-24-16(2)14-18-10-6-5-7-11-18/h5-13,16,24H,4,14-15H2,1-3H3,(H,25,26,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.489 g/mol  logS: -4.77466  SlogP: 4.26486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774203  Sterimol/B1: 3.03183  Sterimol/B2: 3.70942  Sterimol/B3: 3.85347
  Sterimol/B4: 8.72863  Sterimol/L: 16.0866 
 
 Surface and Volume Properties
  Accessible surface: 673.867  Positive charged surface: 420.961  Negative charged surface: 248.543  Volume: 378.875
  Hydrophobic surface: 578.709  Hydrophilic surface: 95.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00643517
CHEMBRIDGE-ZINC00754598