MMsINC Database Search


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MMsINC code: MMs01804294

Type: Ionized
Formula: C₁₄H₂₀N₃O₂+

SMILES:

O=C1CC(CC(=O)C1\C=N/CCc1[nH+]c[nH]c1)(C)C

InChI:

InChI=1/C14H19N3O2/c1-14(2)5-12(18)11(13(19)6-14)8-15-4-3-10-7-16-9-17-10/h7-9,11H,3-6H2,1-2H3,(H,16,17)/p+1/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9755 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -1.84405	SlogP: 1.01647	Reactive groups: 0

Topological Properties
Globularity: 0.0787234	Sterimol/B1: 2.47126	Sterimol/B2: 2.95139	Sterimol/B3: 4.40331
Sterimol/B4: 5.12443	Sterimol/L: 15.5733

Surface and Volume Properties
Accessible surface: 517.821	Positive charged surface: 395.61	Negative charged surface: 122.211	Volume: 263.375
Hydrophobic surface: 279.433	Hydrophilic surface: 238.388

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01804290
IBS-ZINC02212041