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IBS-ZINC05454650

 MMsINC code: MMs01949725
Type: Neutral
Formula: C18H21N3O4
SMILES:   O1CCCC1CN\C=C/1\C(=O)N(c2cccc(C)c2C)C(=O)NC\1=O
InChI:   InChI=1/C18H21N3O4/c1-11-5-3-7-15(12(11)2)21-17(23)14(16(22)20-18(21)24)10-19-9-13-6-4-8-25-13/h3,5,7,10,13,19H,4,6,8-9H2,1-2H3,(H,20,22,24)/b14-10-/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.383 g/mol  logS: -3.62417  SlogP: 1.53874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102431  Sterimol/B1: 2.50949  Sterimol/B2: 2.71222  Sterimol/B3: 5.95503
  Sterimol/B4: 9.00323  Sterimol/L: 15.0151 
 
 Surface and Volume Properties
  Accessible surface: 600.538  Positive charged surface: 389.915  Negative charged surface: 210.623  Volume: 321.375
  Hydrophobic surface: 460.642  Hydrophilic surface: 139.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01949726
IBS-ZINC05454650