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ENAMINE-ZINC05938959

 MMsINC code: MMs01647998
Type: Neutral
Formula: C10H16N2O
SMILES:   O=C(NC1CCCCC1)NCC#C
InChI:   InChI=1/C10H16N2O/c1-2-8-11-10(13)12-9-6-4-3-5-7-9/h1,9H,3-8H2,(H2,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-25.0715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.251 g/mol  logS: -1.99412  SlogP: 1.25151  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0629273  Sterimol/B1: 2.61449  Sterimol/B2: 3.2658  Sterimol/B3: 3.59411
  Sterimol/B4: 4.08129  Sterimol/L: 14.7657 
 
 Surface and Volume Properties
  Accessible surface: 422.847  Positive charged surface: 281.257  Negative charged surface: 141.59  Volume: 193
  Hydrophobic surface: 329.03  Hydrophilic surface: 93.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.