MMsINC Database Search


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MMsINC code: MMs03071867

Type: Ionized
Formula: C₁₇H₂₀NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cc(cc2)C(CC)C)C(C)C

InChI:

InChI=1/C17H21NO2/c1-5-11(4)12-6-7-15-13(8-12)14(17(19)20)9-16(18-15)10(2)3/h6-11H,5H2,1-4H3,(H,19,20)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9722 kcal/mol

Physical Properties
Molecular Weight: 270.352 g/mol	logS: -4.93978	SlogP: 3.2352	Reactive groups: 0

Topological Properties
Globularity: 0.0770459	Sterimol/B1: 2.70299	Sterimol/B2: 4.63287	Sterimol/B3: 5.02097
Sterimol/B4: 5.25104	Sterimol/L: 15.5051

Surface and Volume Properties
Accessible surface: 526.705	Positive charged surface: 327.891	Negative charged surface: 194.539	Volume: 282.125
Hydrophobic surface: 356.456	Hydrophilic surface: 170.249

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs03071866
PUBCHEM-ZINC03757303