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KEYORGANICS-ZINC04025585

 MMsINC code: MMs02117623
Type: Neutral
Formula: C15H21N3O
SMILES:   O=C1NC(=Nc2c1cccc2)C(NCCCCC)C
InChI:   InChI=1/C15H21N3O/c1-3-4-7-10-16-11(2)14-17-13-9-6-5-8-12(13)15(19)18-14/h5-6,8-9,11,16H,3-4,7,10H2,1-2H3,(H,17,18,19)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.353 g/mol  logS: -3.84502  SlogP: 2.6283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299118  Sterimol/B1: 2.57383  Sterimol/B2: 3.66957  Sterimol/B3: 4.32492
  Sterimol/B4: 5.91715  Sterimol/L: 16.9764 
 
 Surface and Volume Properties
  Accessible surface: 538.915  Positive charged surface: 370.892  Negative charged surface: 168.024  Volume: 272.375
  Hydrophobic surface: 409.946  Hydrophilic surface: 128.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02117624
KEYORGANICS-ZINC04025585