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PUBCHEM-ZINC05141682

 MMsINC code: MMs03213329
Type: Neutral
Formula: C18H25N3O2
SMILES:   O=C1NC(Cc2c3c(N(C)C1C(C)C)cccc3n(c2)C)CO
InChI:   InChI=1/C18H25N3O2/c1-11(2)17-18(23)19-13(10-22)8-12-9-20(3)14-6-5-7-15(16(12)14)21(17)4/h5-7,9,11,13,17,22H,8,10H2,1-4H3,(H,19,23)/t13-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.417 g/mol  logS: -2.38085  SlogP: 2.03147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183319  Sterimol/B1: 2.83367  Sterimol/B2: 5.16265  Sterimol/B3: 5.21821
  Sterimol/B4: 5.43163  Sterimol/L: 13.0868 
 
 Surface and Volume Properties
  Accessible surface: 519.345  Positive charged surface: 388.591  Negative charged surface: 129.075  Volume: 313.625
  Hydrophobic surface: 392.045  Hydrophilic surface: 127.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.