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MAYBRIDGE-ZINC04332944

 MMsINC code: MMs02167434
Type: Neutral
Formula: C23H27N3O
SMILES:   O=C(NC1CCN(CC1)Cc1ccccc1)c1[nH]c2c(c1)c(cc(c2)C)C
InChI:   InChI=1/C23H27N3O/c1-16-12-17(2)20-14-22(25-21(20)13-16)23(27)24-19-8-10-26(11-9-19)15-18-6-4-3-5-7-18/h3-7,12-14,19,25H,8-11,15H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.489 g/mol  logS: -5.13984  SlogP: 4.44554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686882  Sterimol/B1: 2.43988  Sterimol/B2: 3.942  Sterimol/B3: 5.42605
  Sterimol/B4: 6.84638  Sterimol/L: 19.6872 
 
 Surface and Volume Properties
  Accessible surface: 673.291  Positive charged surface: 434.768  Negative charged surface: 233.761  Volume: 373.375
  Hydrophobic surface: 603.175  Hydrophilic surface: 70.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02167435
MAYBRIDGE-ZINC04332944