MMsINC Database Search


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MMsINC code: MMs00104194

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

o1cccc1CNC(=O)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H16N2O2/c19-16(18-11-13-4-3-9-20-13)8-7-12-10-17-15-6-2-1-5-14(12)15/h1-6,9-10,17H,7-8,11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8481 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.28377	SlogP: 3.27627	Reactive groups: 0

Topological Properties
Globularity: 0.0606612	Sterimol/B1: 2.4841	Sterimol/B2: 3.34899	Sterimol/B3: 3.88779
Sterimol/B4: 6.76595	Sterimol/L: 16.4775

Surface and Volume Properties
Accessible surface: 534.873	Positive charged surface: 305.526	Negative charged surface: 224.627	Volume: 265.125
Hydrophobic surface: 421.23	Hydrophilic surface: 113.643

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