MMsINC Database Search


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MMsINC code: MMs00086921

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O=C1N(C(=O)CC1Nc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C17H16N2O2/c1-12-7-9-14(10-8-12)19-16(20)11-15(17(19)21)18-13-5-3-2-4-6-13/h2-10,15,18H,11H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3522 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -3.96377	SlogP: 2.73902	Reactive groups: 0

Topological Properties
Globularity: 0.093535	Sterimol/B1: 2.61691	Sterimol/B2: 3.19401	Sterimol/B3: 4.05952
Sterimol/B4: 6.1797	Sterimol/L: 15.8422

Surface and Volume Properties
Accessible surface: 528.968	Positive charged surface: 298.161	Negative charged surface: 230.807	Volume: 276.75
Hydrophobic surface: 446.444	Hydrophilic surface: 82.524

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.