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CHEMBRIDGE-ZINC04980933

 MMsINC code: MMs00818255
Type: Neutral
Formula: C16H25N3O2
SMILES:   O(CC)C(=O)N1CCN(CC1)Cc1ccc(N(C)C)cc1
InChI:   InChI=1/C16H25N3O2/c1-4-21-16(20)19-11-9-18(10-12-19)13-14-5-7-15(8-6-14)17(2)3/h5-8H,4,9-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.395 g/mol  logS: -1.80319  SlogP: 2.2931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594405  Sterimol/B1: 1.969  Sterimol/B2: 3.50038  Sterimol/B3: 3.70613
  Sterimol/B4: 7.86169  Sterimol/L: 17.0203 
 
 Surface and Volume Properties
  Accessible surface: 575.639  Positive charged surface: 476.785  Negative charged surface: 98.8547  Volume: 302.75
  Hydrophobic surface: 511.368  Hydrophilic surface: 64.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00818256
CHEMBRIDGE-ZINC04980933