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ENAMINE-ZINC03442325

 MMsINC code: MMs01444948
Type: Neutral
Formula: C16H25N3O2
SMILES:   O=C(NCCCc1ccccc1)C(NC(=O)N)C(CC)C
InChI:   InChI=1/C16H25N3O2/c1-3-12(2)14(19-16(17)21)15(20)18-11-7-10-13-8-5-4-6-9-13/h4-6,8-9,12,14H,3,7,10-11H2,1-2H3,(H,18,20)(H3,17,19,21)/t12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.395 g/mol  logS: -3.16  SlogP: 1.81837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847472  Sterimol/B1: 2.13128  Sterimol/B2: 2.8459  Sterimol/B3: 5.37775
  Sterimol/B4: 6.3095  Sterimol/L: 17.2665 
 
 Surface and Volume Properties
  Accessible surface: 581.373  Positive charged surface: 393.63  Negative charged surface: 187.742  Volume: 300.125
  Hydrophobic surface: 408.798  Hydrophilic surface: 172.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: no related molecules available.