MMsINC Database Search


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MMsINC code: MMs03963933

Type: Ionized
Formula: C₁₅H₂₂N₃O₂+

SMILES:

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

InChI:

InChI=1/C15H21N3O2/c1-10(17-5-4-11-8-16-9-18-11)14-12(19)6-15(2,3)7-13(14)20/h8-9,14H,4-7H2,1-3H3,(H,16,18)/p+1/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7293 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -2.15021	SlogP: 1.40657	Reactive groups: 0

Topological Properties
Globularity: 0.0935395	Sterimol/B1: 2.21757	Sterimol/B2: 4.04334	Sterimol/B3: 4.1002
Sterimol/B4: 7.13856	Sterimol/L: 15.7756

Surface and Volume Properties
Accessible surface: 535.775	Positive charged surface: 411.301	Negative charged surface: 124.474	Volume: 281.75
Hydrophobic surface: 325.789	Hydrophilic surface: 209.986

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:

MMs03963930
VITASM-ZINC04741483