MMsINC Database Search


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MMsINC code: MMs00295860

Type: Ionized
Formula: C₁₇H₂₃N₂O₂-

SMILES:

O=C([O-])C(NC1=NC(Cc2c1cccc2)(C)C)CC(C)C

InChI:

InChI=1/C17H24N2O2/c1-11(2)9-14(16(20)21)18-15-13-8-6-5-7-12(13)10-17(3,4)19-15/h5-8,11,14H,9-10H2,1-4H3,(H,18,19)(H,20,21)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0758 kcal/mol

Physical Properties
Molecular Weight: 287.383 g/mol	logS: -4.27978	SlogP: 1.52207	Reactive groups: 0

Topological Properties
Globularity: 0.209704	Sterimol/B1: 3.95379	Sterimol/B2: 4.12976	Sterimol/B3: 4.44128
Sterimol/B4: 6.85795	Sterimol/L: 13.1172

Surface and Volume Properties
Accessible surface: 525.372	Positive charged surface: 327.786	Negative charged surface: 197.586	Volume: 300.875
Hydrophobic surface: 376.08	Hydrophilic surface: 149.292

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00295859
ASINEX-ZINC04008767