MMsINC Database Search


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MMsINC code: MMs00295852

Type: Ionized
Formula: C₁₇H₂₃N₂O₂-

SMILES:

O=C([O-])CCCCCNC1=NC(Cc2c1cccc2)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1481 kcal/mol

Physical Properties
Molecular Weight: 287.383 g/mol	logS: -3.20759	SlogP: 1.66777	Reactive groups: 0

Topological Properties
Globularity: 0.0415725	Sterimol/B1: 2.03943	Sterimol/B2: 3.4534	Sterimol/B3: 4.85537
Sterimol/B4: 7.63685	Sterimol/L: 17.6109

Surface and Volume Properties
Accessible surface: 580.39	Positive charged surface: 388.45	Negative charged surface: 191.94	Volume: 298.375
Hydrophobic surface: 429.382	Hydrophilic surface: 151.008

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

MMs00295851
ASINEX-ZINC04008763