MMsINC Database Search


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MMsINC code: MMs00352856

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

O=C1N(c2c3c1cccc3ccc2)CC(=O)NCC=C

InChI:

InChI=1/C16H14N2O2/c1-2-9-17-14(19)10-18-13-8-4-6-11-5-3-7-12(15(11)13)16(18)20/h2-8H,1,9-10H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.383 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -4.15006	SlogP: 2.1022	Reactive groups: 0

Topological Properties
Globularity: 0.0538539	Sterimol/B1: 2.22136	Sterimol/B2: 4.08382	Sterimol/B3: 4.51148
Sterimol/B4: 5.35373	Sterimol/L: 15.9309

Surface and Volume Properties
Accessible surface: 508.812	Positive charged surface: 289.358	Negative charged surface: 208.143	Volume: 258.75
Hydrophobic surface: 358.28	Hydrophilic surface: 150.532

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.