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ENAMINE-ZINC05167967

 MMsINC code: MMs01594409
Type: Neutral
Formula: C18H26N4O3
SMILES:   O=C1N(CC(=O)NC2(CCCC2)C#N)C(=O)NC12CCC(CC2)CC
InChI:   InChI=1/C18H26N4O3/c1-2-13-5-9-18(10-6-13)15(24)22(16(25)21-18)11-14(23)20-17(12-19)7-3-4-8-17/h13H,2-11H2,1H3,(H,20,23)(H,21,25)/t13-,18-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.431 g/mol  logS: -4.04193  SlogP: 1.82978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697718  Sterimol/B1: 3.16577  Sterimol/B2: 3.55696  Sterimol/B3: 4.22238
  Sterimol/B4: 6.51858  Sterimol/L: 17.49 
 
 Surface and Volume Properties
  Accessible surface: 599.65  Positive charged surface: 411.046  Negative charged surface: 188.604  Volume: 335
  Hydrophobic surface: 408.423  Hydrophilic surface: 191.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.