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ASINEX-ZINC04886727

 MMsINC code: MMs00394463
Type: Neutral
Formula: C16H29N3O
SMILES:   O=C(NC1CC2N(C(C1)CCC2)CCC)N1CCCC1
InChI:   InChI=1/C16H29N3O/c1-2-8-19-14-6-5-7-15(19)12-13(11-14)17-16(20)18-9-3-4-10-18/h13-15H,2-12H2,1H3,(H,17,20)/t13-,14+,15-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.428 g/mol  logS: -1.78412  SlogP: 2.5873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938175  Sterimol/B1: 2.23728  Sterimol/B2: 3.32802  Sterimol/B3: 4.12024
  Sterimol/B4: 7.22508  Sterimol/L: 16.104 
 
 Surface and Volume Properties
  Accessible surface: 545.601  Positive charged surface: 444.047  Negative charged surface: 101.554  Volume: 297
  Hydrophobic surface: 485.694  Hydrophilic surface: 59.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00394464
ASINEX-ZINC04886727