MMsINC Database Search


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MMsINC code: MMs00265833

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(CCn1c2c(nc1C1CC1)cccc2)c1ccccc1OC

InChI:

InChI=1/C19H20N2O2/c1-22-17-8-4-5-9-18(17)23-13-12-21-16-7-3-2-6-15(16)20-19(21)14-10-11-14/h2-9,14H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8541 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.88748	SlogP: 4.2677	Reactive groups: 0

Topological Properties
Globularity: 0.130961	Sterimol/B1: 2.57202	Sterimol/B2: 5.68312	Sterimol/B3: 6.22353
Sterimol/B4: 6.99665	Sterimol/L: 15.0988

Surface and Volume Properties
Accessible surface: 589.471	Positive charged surface: 391.247	Negative charged surface: 198.223	Volume: 314
Hydrophobic surface: 522.856	Hydrophilic surface: 66.615

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.