MMsINC Database Search


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MMsINC code: MMs01074278

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

O=C1N(C(=O)c2c1cccc2)c1cc(C)c(cc1)C

InChI:

InChI=1/C16H13NO2/c1-10-7-8-12(9-11(10)2)17-15(18)13-5-3-4-6-14(13)16(17)19/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4669 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -4.70643	SlogP: 3.10404	Reactive groups: 0

Topological Properties
Globularity: 0.00726927	Sterimol/B1: 2.10295	Sterimol/B2: 2.51217	Sterimol/B3: 3.46111
Sterimol/B4: 4.91504	Sterimol/L: 14.7116

Surface and Volume Properties
Accessible surface: 468.775	Positive charged surface: 248.799	Negative charged surface: 219.976	Volume: 244.125
Hydrophobic surface: 398.925	Hydrophilic surface: 69.85

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.