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NCID-ZINC05784883

 MMsINC code: MMs02497615
Type: Neutral
Formula: C16H27N3O4
SMILES:   O1C(CO)C(N(CCC)CCC)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C16H27N3O4/c1-4-6-18(7-5-2)12-8-14(23-13(12)10-20)19-9-11(3)15(21)17-16(19)22/h9,12-14,20H,4-8,10H2,1-3H3,(H,17,21,22)/t12-,13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.409 g/mol  logS: -1.4513  SlogP: 1.0399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191096  Sterimol/B1: 2.15703  Sterimol/B2: 2.94522  Sterimol/B3: 5.39448
  Sterimol/B4: 8.42064  Sterimol/L: 14.1795 
 
 Surface and Volume Properties
  Accessible surface: 573.055  Positive charged surface: 396.659  Negative charged surface: 176.395  Volume: 314
  Hydrophobic surface: 355.556  Hydrophilic surface: 217.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02497616
NCID-ZINC05784883