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PUBCHEM-ZINC05503553

 MMsINC code: MMs03290258
Type: Neutral
Formula: C17H23N5O
SMILES:   O=C(NN1CCN(CC1)C)c1n(cnc1)C(C)c1ccccc1
InChI:   InChI=1/C17H23N5O/c1-14(15-6-4-3-5-7-15)22-13-18-12-16(22)17(23)19-21-10-8-20(2)9-11-21/h3-7,12-14H,8-11H2,1-2H3,(H,19,23)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.405 g/mol  logS: -2.09687  SlogP: 1.4801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081936  Sterimol/B1: 2.28789  Sterimol/B2: 3.3099  Sterimol/B3: 5.69326
  Sterimol/B4: 6.71462  Sterimol/L: 16.7344 
 
 Surface and Volume Properties
  Accessible surface: 583.035  Positive charged surface: 441.836  Negative charged surface: 141.199  Volume: 315.75
  Hydrophobic surface: 508.046  Hydrophilic surface: 74.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03290259
PUBCHEM-ZINC05503553