MMsINC Database Search


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MMsINC code: MMs00796563

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

O=C1N(C)C(=O)CC1NC(C)c1ccccc1

InChI:

InChI=1/C13H16N2O2/c1-9(10-6-4-3-5-7-10)14-11-8-12(16)15(2)13(11)17/h3-7,9,11,14H,8H2,1-2H3/t9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8724 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -1.93724	SlogP: 1.19	Reactive groups: 0

Topological Properties
Globularity: 0.156985	Sterimol/B1: 2.00016	Sterimol/B2: 2.52118	Sterimol/B3: 5.14023
Sterimol/B4: 6.52377	Sterimol/L: 13.0259

Surface and Volume Properties
Accessible surface: 461.77	Positive charged surface: 290.98	Negative charged surface: 170.79	Volume: 232.125
Hydrophobic surface: 357.451	Hydrophilic surface: 104.319

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.