MMsINC Database Search


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MMsINC code: MMs02818661

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

O=C(C(=O)N(C)C)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C13H14N2O2/c1-14(2)13(17)12(16)10-8-15(3)11-7-5-4-6-9(10)11/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2094 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -1.94028	SlogP: 1.8084	Reactive groups: 0

Topological Properties
Globularity: 0.0165744	Sterimol/B1: 2.26963	Sterimol/B2: 2.53915	Sterimol/B3: 2.79433
Sterimol/B4: 7.76911	Sterimol/L: 13.6428

Surface and Volume Properties
Accessible surface: 446.343	Positive charged surface: 319.922	Negative charged surface: 121.541	Volume: 227.75
Hydrophobic surface: 383.717	Hydrophilic surface: 62.626

Pharmacophoric Properties
Hydrogen bond donors: 0	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.