MMsINC Database Search


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MMsINC code: MMs00974028

Type: Neutral
Formula: C₁₆H₁₅NO₂

SMILES:

OC1N(C(C)c2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C16H15NO2/c1-11(12-7-3-2-4-8-12)17-15(18)13-9-5-6-10-14(13)16(17)19/h2-11,15,18H,1H3/t11-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7427 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -3.32072	SlogP: 3.0855	Reactive groups: 0

Topological Properties
Globularity: 0.135529	Sterimol/B1: 2.16659	Sterimol/B2: 3.40804	Sterimol/B3: 4.26335
Sterimol/B4: 6.5528	Sterimol/L: 13.6466

Surface and Volume Properties
Accessible surface: 469.65	Positive charged surface: 269.377	Negative charged surface: 200.273	Volume: 249.125
Hydrophobic surface: 385.235	Hydrophilic surface: 84.415

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.