MMsINC Database Search


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MMsINC code: MMs01743636

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

O=C1N(CC(C1)c1ccccc1)C(C(=O)N)C

InChI:

InChI=1/C13H16N2O2/c1-9(13(14)17)15-8-11(7-12(15)16)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H2,14,17)/t9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6704 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -1.99758	SlogP: 0.8763	Reactive groups: 0

Topological Properties
Globularity: 0.0910304	Sterimol/B1: 2.38113	Sterimol/B2: 3.05174	Sterimol/B3: 4.04877
Sterimol/B4: 5.39163	Sterimol/L: 14.1839

Surface and Volume Properties
Accessible surface: 451.288	Positive charged surface: 283.021	Negative charged surface: 168.267	Volume: 228.25
Hydrophobic surface: 310.909	Hydrophilic surface: 140.379

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.