MMsINC Database Search


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MMsINC code: MMs00362235

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O=C1N(CCCC)C(=O)c2c3c1cc(N)cc3ccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4992 kcal/mol

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

Topological Properties
Globularity: 0.0492299	Sterimol/B1: 2.09403	Sterimol/B2: 4.32385	Sterimol/B3: 4.71665
Sterimol/B4: 5.85829	Sterimol/L: 14.5137

Surface and Volume Properties
Accessible surface: 490.518	Positive charged surface: 310.721	Negative charged surface: 169.44	Volume: 257.25
Hydrophobic surface: 348.953	Hydrophilic surface: 141.565

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.