MMsINC Database Search


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MMsINC code: MMs00548822

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C(N\N=C\1/CCCCc2c/1cccc2)c1ccc(cc1)C

InChI:

InChI=1/C19H20N2O/c1-14-10-12-16(13-11-14)19(22)21-20-18-9-5-3-7-15-6-2-4-8-17(15)18/h2,4,6,8,10-13H,3,5,7,9H2,1H3,(H,21,22)/b20-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.364 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -5.4071	SlogP: 3.85549	Reactive groups: 0

Topological Properties
Globularity: 0.0473859	Sterimol/B1: 3.30195	Sterimol/B2: 3.59932	Sterimol/B3: 4.31521
Sterimol/B4: 5.05444	Sterimol/L: 17.477

Surface and Volume Properties
Accessible surface: 557.396	Positive charged surface: 326.762	Negative charged surface: 230.634	Volume: 301
Hydrophobic surface: 504.617	Hydrophilic surface: 52.779

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.