MMsINC Database Search


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MMsINC code: MMs02164133

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O=C1N(CCCC)C(=O)c2c3c1ccc(N)c3ccc2

InChI:

InChI=1/C16H16N2O2/c1-2-3-9-18-15(19)11-6-4-5-10-13(17)8-7-12(14(10)11)16(18)20/h4-8H,2-3,9,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1314 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -4.57769	SlogP: 2.8181	Reactive groups: 0

Topological Properties
Globularity: 0.0479743	Sterimol/B1: 2.0834	Sterimol/B2: 4.35775	Sterimol/B3: 4.52806
Sterimol/B4: 5.22558	Sterimol/L: 15.2343

Surface and Volume Properties
Accessible surface: 484.291	Positive charged surface: 303.253	Negative charged surface: 170.682	Volume: 256.125
Hydrophobic surface: 351.306	Hydrophilic surface: 132.985

Pharmacophoric Properties
Hydrogen bond donors: 1	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.