MMsINC Database Search


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MMsINC code: MMs00121688

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O(C)c1cc2c(nc(cc2Nc2cc(C)c(cc2)C)C)cc1

InChI:

InChI=1/C19H20N2O/c1-12-5-6-15(9-13(12)2)21-19-10-14(3)20-18-8-7-16(22-4)11-17(18)19/h5-11H,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.688 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -4.90535	SlogP: 4.91226	Reactive groups: 0

Topological Properties
Globularity: 0.0385221	Sterimol/B1: 2.62204	Sterimol/B2: 4.06739	Sterimol/B3: 4.84566
Sterimol/B4: 6.34538	Sterimol/L: 15.7931

Surface and Volume Properties
Accessible surface: 557.273	Positive charged surface: 364.63	Negative charged surface: 187.806	Volume: 302.5
Hydrophobic surface: 519.781	Hydrophilic surface: 37.492

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.