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ASINEX-ZINC04969366

 MMsINC code: MMs00418380
Type: Neutral
Formula: C16H33N3O
SMILES:   O=C(N1C(CCCC1C)C)C(NCCN(CC)CC)C
InChI:   InChI=1/C16H33N3O/c1-6-18(7-2)12-11-17-15(5)16(20)19-13(3)9-8-10-14(19)4/h13-15,17H,6-12H2,1-5H3/t13-,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.46 g/mol  logS: -1.71215  SlogP: 2.0958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844608  Sterimol/B1: 2.3632  Sterimol/B2: 2.45377  Sterimol/B3: 5.70947
  Sterimol/B4: 6.20382  Sterimol/L: 15.8012 
 
 Surface and Volume Properties
  Accessible surface: 573.966  Positive charged surface: 446.399  Negative charged surface: 127.567  Volume: 313.25
  Hydrophobic surface: 450.788  Hydrophilic surface: 123.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00418381
ASINEX-ZINC04969366