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PEAKDALE-ZINC01501612

 MMsINC code: MMs02612350
Type: Neutral
Formula: C21H25N3O
SMILES:   O=C(N(Cc1ncccc1)c1cc2cc([nH]c2cc1)C(C)(C)C)CC
InChI:   InChI=1/C21H25N3O/c1-5-20(25)24(14-16-8-6-7-11-22-16)17-9-10-18-15(12-17)13-19(23-18)21(2,3)4/h6-13,23H,5,14H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.451 g/mol  logS: -3.56139  SlogP: 5.07  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158014  Sterimol/B1: 2.13382  Sterimol/B2: 2.36601  Sterimol/B3: 6.42276
  Sterimol/B4: 9.70137  Sterimol/L: 15.2165 
 
 Surface and Volume Properties
  Accessible surface: 625.796  Positive charged surface: 425.277  Negative charged surface: 197.165  Volume: 351.375
  Hydrophobic surface: 501.606  Hydrophilic surface: 124.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.