MMsINC Database Search


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MMsINC code: MMs02102868

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O=C(c1ccccc1)c1cc([nH]c1)C(=O)N(C)C

InChI:

InChI=1/C14H14N2O2/c1-16(2)14(18)12-8-11(9-15-12)13(17)10-6-4-3-5-7-10/h3-9,15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7054 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.09397	SlogP: 1.9475	Reactive groups: 0

Topological Properties
Globularity: 0.0161522	Sterimol/B1: 2.58788	Sterimol/B2: 2.65255	Sterimol/B3: 4.23402
Sterimol/B4: 4.25268	Sterimol/L: 15.2616

Surface and Volume Properties
Accessible surface: 466.648	Positive charged surface: 288.656	Negative charged surface: 177.992	Volume: 236.875
Hydrophobic surface: 362.907	Hydrophilic surface: 103.741

Pharmacophoric Properties
Hydrogen bond donors: 1	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.