MMsINC Database Search


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MMsINC code: MMs00066649

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C(N\N=C(\C)/c1ccc(cc1)C)C1CC1c1ccccc1

InChI:

InChI=1/C19H20N2O/c1-13-8-10-15(11-9-13)14(2)20-21-19(22)18-12-17(18)16-6-4-3-5-7-16/h3-11,17-18H,12H2,1-2H3,(H,21,22)/b20-14+/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.691 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -4.36135	SlogP: 3.63892	Reactive groups: 0

Topological Properties
Globularity: 0.0409321	Sterimol/B1: 3.36811	Sterimol/B2: 3.46988	Sterimol/B3: 3.6702
Sterimol/B4: 6.77235	Sterimol/L: 15.8362

Surface and Volume Properties
Accessible surface: 577.714	Positive charged surface: 346.305	Negative charged surface: 231.408	Volume: 303.875
Hydrophobic surface: 519.624	Hydrophilic surface: 58.09

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.