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ENAMINE-ZINC06938611

 MMsINC code: MMs01714233
Type: Neutral
Formula: C19H32N4O2
SMILES:   O=C(Nc1cc(NC(=O)NC(CCC)C)ccc1C)NC(CCC)C
InChI:   InChI=1/C19H32N4O2/c1-6-8-14(4)20-18(24)22-16-11-10-13(3)17(12-16)23-19(25)21-15(5)9-7-2/h10-12,14-15H,6-9H2,1-5H3,(H2,20,22,24)(H2,21,23,25)/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.491 g/mol  logS: -4.37479  SlogP: 4.61522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783287  Sterimol/B1: 2.60266  Sterimol/B2: 2.98543  Sterimol/B3: 6.40362
  Sterimol/B4: 8.16015  Sterimol/L: 19.7158 
 
 Surface and Volume Properties
  Accessible surface: 703.877  Positive charged surface: 505.52  Negative charged surface: 198.357  Volume: 370.875
  Hydrophobic surface: 522.309  Hydrophilic surface: 181.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.