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NCID-ZINC01755462

 MMsINC code: MMs02364358
Type: Neutral
Formula: C23H30N4O
SMILES:   Oc1ccc(Nc2cc(nc3c2cc(N(C)C)cc3)C)cc1CN(CC)CC
InChI:   InChI=1/C23H30N4O/c1-6-27(7-2)15-17-13-18(8-11-23(17)28)25-22-12-16(3)24-21-10-9-19(26(4)5)14-20(21)22/h8-14,28H,6-7,15H2,1-5H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.52 g/mol  logS: -3.99846  SlogP: 5.16662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361464  Sterimol/B1: 2.91691  Sterimol/B2: 4.0259  Sterimol/B3: 5.74153
  Sterimol/B4: 6.76327  Sterimol/L: 18.0086 
 
 Surface and Volume Properties
  Accessible surface: 695.397  Positive charged surface: 509.982  Negative charged surface: 180.001  Volume: 396.25
  Hydrophobic surface: 588.159  Hydrophilic surface: 107.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02364359
NCID-ZINC01755462