MMsINC Database Search


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MMsINC code: MMs02758858

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O=C(N(CC#C)c1ccccc1)Nc1ccccc1

InChI:

InChI=1/C16H14N2O/c1-2-13-18(15-11-7-4-8-12-15)16(19)17-14-9-5-3-6-10-14/h1,3-12H,13H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6604 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -4.06471	SlogP: 3.35831	Reactive groups: 0

Topological Properties
Globularity: 0.114488	Sterimol/B1: 2.077	Sterimol/B2: 2.44784	Sterimol/B3: 5.64223
Sterimol/B4: 7.35657	Sterimol/L: 14.3867

Surface and Volume Properties
Accessible surface: 495.224	Positive charged surface: 256.822	Negative charged surface: 238.401	Volume: 257.125
Hydrophobic surface: 451.454	Hydrophilic surface: 43.77

Pharmacophoric Properties
Hydrogen bond donors: 1	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.