MMsINC Database Search


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MMsINC code: MMs02286634

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

O(C(=O)C(N)C(C)c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C13H16N2O2/c1-8(12(14)13(16)17-2)10-7-15-11-6-4-3-5-9(10)11/h3-8,12,15H,14H2,1-2H3/t8-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1724 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -2.01111	SlogP: 1.7717	Reactive groups: 0

Topological Properties
Globularity: 0.0863234	Sterimol/B1: 2.31524	Sterimol/B2: 3.43986	Sterimol/B3: 4.85594
Sterimol/B4: 5.40929	Sterimol/L: 13.8261

Surface and Volume Properties
Accessible surface: 456.813	Positive charged surface: 307.369	Negative charged surface: 145.525	Volume: 233.125
Hydrophobic surface: 325.093	Hydrophilic surface: 131.72

Pharmacophoric Properties
Hydrogen bond donors: 2	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.