MMsINC Database Search


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MMsINC code: MMs01331881

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=C/c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H14N2O2/c1-11(20)18-13-8-6-12(7-9-13)10-15-14-4-2-3-5-16(14)19-17(15)21/h2-10H,1H3,(H,18,20)(H,19,21)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1127 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -4.20213	SlogP: 3.1377	Reactive groups: 0

Topological Properties
Globularity: 0.0351438	Sterimol/B1: 2.853	Sterimol/B2: 3.25663	Sterimol/B3: 4.38442
Sterimol/B4: 5.58839	Sterimol/L: 15.405

Surface and Volume Properties
Accessible surface: 505.509	Positive charged surface: 293.66	Negative charged surface: 211.849	Volume: 265.75
Hydrophobic surface: 372.758	Hydrophilic surface: 132.751

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

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Ions/Tautomers related molecules: no related molecules available.