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CHEMDIV-ZINC06822682

 MMsINC code: MMs01044348
Type: Neutral
Formula: C18H21N5O
SMILES:   OC(CNC(C)c1ccccc1)Cn1nnnc1-c1ccccc1
InChI:   InChI=1/C18H21N5O/c1-14(15-8-4-2-5-9-15)19-12-17(24)13-23-18(20-21-22-23)16-10-6-3-7-11-16/h2-11,14,17,19,24H,12-13H2,1H3/t14-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.4 g/mol  logS: -3.57464  SlogP: 2.4137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125711  Sterimol/B1: 2.42044  Sterimol/B2: 3.41123  Sterimol/B3: 4.9854
  Sterimol/B4: 8.10607  Sterimol/L: 14.4249 
 
 Surface and Volume Properties
  Accessible surface: 596.371  Positive charged surface: 326.396  Negative charged surface: 235.993  Volume: 322
  Hydrophobic surface: 486.179  Hydrophilic surface: 110.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01044349
CHEMDIV-ZINC06822682