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CHEMBRIDGE-ZINC04843487

 MMsINC code: MMs00800821
Type: Neutral
Formula: C14H21N3O2
SMILES:   O(C(=O)c1cc(N)c(N2CCN(CC2)CC)cc1)C
InChI:   InChI=1/C14H21N3O2/c1-3-16-6-8-17(9-7-16)13-5-4-11(10-12(13)15)14(18)19-2/h4-5,10H,3,6-9,15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.341 g/mol  logS: -1.78884  SlogP: 1.1973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060378  Sterimol/B1: 2.58783  Sterimol/B2: 2.80181  Sterimol/B3: 4.50549
  Sterimol/B4: 6.1071  Sterimol/L: 16.9395 
 
 Surface and Volume Properties
  Accessible surface: 516.209  Positive charged surface: 411.743  Negative charged surface: 104.466  Volume: 266.375
  Hydrophobic surface: 389.764  Hydrophilic surface: 126.445
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00800822
CHEMBRIDGE-ZINC04843487