MMsINC Database Search


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MMsINC code: MMs00176936

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O=C1C(C(=O)C)C(N(CC#N)C1=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C17H18N2O3/c1-10(2)12-4-6-13(7-5-12)15-14(11(3)20)16(21)17(22)19(15)9-8-18/h4-7,10,14-15H,9H2,1-3H3/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1498 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.88213	SlogP: 2.08668	Reactive groups: 0

Topological Properties
Globularity: 0.138741	Sterimol/B1: 3.68534	Sterimol/B2: 4.26402	Sterimol/B3: 5.00708
Sterimol/B4: 5.92566	Sterimol/L: 13.6151

Surface and Volume Properties
Accessible surface: 539.28	Positive charged surface: 302.187	Negative charged surface: 237.092	Volume: 290.75
Hydrophobic surface: 314.476	Hydrophilic surface: 224.804

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00176938
ASINEX-ZINC00813554