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ENAMINE-ZINC06938515

 MMsINC code: MMs01714206
Type: Neutral
Formula: C20H34N4O2
SMILES:   O=C(NCc1cc(ccc1)CNC(=O)NCCCCC)NCCCCC
InChI:   InChI=1/C20H34N4O2/c1-3-5-7-12-21-19(25)23-15-17-10-9-11-18(14-17)16-24-20(26)22-13-8-6-4-2/h9-11,14H,3-8,12-13,15-16H2,1-2H3,(H2,21,23,25)(H2,22,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-38.7305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.518 g/mol  logS: -4.47842  SlogP: 4.1982  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0242072  Sterimol/B1: 2.48115  Sterimol/B2: 3.59094  Sterimol/B3: 4.32539
  Sterimol/B4: 8.98424  Sterimol/L: 26.521 
 
 Surface and Volume Properties
  Accessible surface: 781.159  Positive charged surface: 592.459  Negative charged surface: 188.7  Volume: 388.5
  Hydrophobic surface: 585.958  Hydrophilic surface: 195.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.