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NCID-ZINC05784880

 MMsINC code: MMs02497613
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)=63.9856 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: 0.27135  Sterimol/B1: 2.12213  Sterimol/B2: 2.96131  Sterimol/B3: 6.442
  Sterimol/B4: 7.92588  Sterimol/L: 14.1201 
 
 Surface and Volume Properties
  Accessible surface: 569.863  Positive charged surface: 408.849  Negative charged surface: 161.015  Volume: 318
  Hydrophobic surface: 374.386  Hydrophilic surface: 195.477
 
 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


MMs02497614
NCID-ZINC05784880