MMsINC Database Search


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MMsINC code: MMs03409370

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

Oc1cc2CC(n3c(nc4c3cc(O)cc4)-c2cc1)CCCC

InChI:

InChI=1/C19H20N2O2/c1-2-3-4-13-9-12-10-14(22)5-7-16(12)19-20-17-8-6-15(23)11-18(17)21(13)19/h5-8,10-11,13,22-23H,2-4,9H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6446 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -5.40364	SlogP: 4.49737	Reactive groups: 0

Topological Properties
Globularity: 0.0342148	Sterimol/B1: 2.1159	Sterimol/B2: 2.87602	Sterimol/B3: 2.95297
Sterimol/B4: 11.0709	Sterimol/L: 13.4567

Surface and Volume Properties
Accessible surface: 554.673	Positive charged surface: 359.5	Negative charged surface: 195.173	Volume: 302.5
Hydrophobic surface: 406.099	Hydrophilic surface: 148.574

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.