MMsINC Database Search


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MMsINC code: MMs03701219

Type: Ionized
Formula: C₁₇H₂₁N₂O₂-

SMILES:

O=C([O-])C1(CCC(C1(C)C)c1nc2c(n1C)cccc2)C

InChI:

InChI=1/C17H22N2O2/c1-16(2)11(9-10-17(16,3)15(20)21)14-18-12-7-5-6-8-13(12)19(14)4/h5-8,11H,9-10H2,1-4H3,(H,20,21)/p-1/t11-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6438 kcal/mol

Physical Properties
Molecular Weight: 285.367 g/mol	logS: -3.43913	SlogP: 2.5923	Reactive groups: 0

Topological Properties
Globularity: 0.144003	Sterimol/B1: 2.65067	Sterimol/B2: 2.959	Sterimol/B3: 5.50405
Sterimol/B4: 5.9029	Sterimol/L: 14.5268

Surface and Volume Properties
Accessible surface: 500.523	Positive charged surface: 309.595	Negative charged surface: 190.928	Volume: 288
Hydrophobic surface: 387.499	Hydrophilic surface: 113.024

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs03701218
PUBCHEM-ZINC06388313