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MMsINC code: MMs03114619

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(CCn1c2c(nc1)cccc2)c1ccc(cc1OC)CC=C

InChI:

InChI=1/C19H20N2O2/c1-3-6-15-9-10-18(19(13-15)22-2)23-12-11-21-14-20-16-7-4-5-8-17(16)21/h3-5,7-10,13-14H,1,6,11-12H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9278 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -5.0653	SlogP: 4.11877	Reactive groups: 0

Topological Properties
Globularity: 0.0800893	Sterimol/B1: 2.47068	Sterimol/B2: 3.16599	Sterimol/B3: 5.2075
Sterimol/B4: 8.63895	Sterimol/L: 16.1771

Surface and Volume Properties
Accessible surface: 603.245	Positive charged surface: 413.109	Negative charged surface: 190.136	Volume: 315.25
Hydrophobic surface: 514.25	Hydrophilic surface: 88.995

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.