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MMsINC code: MMs00731756

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O1CCCC1C(=O)Nc1cc(ccc1)-c1oc2c(n1)cc(cc2)C

InChI:

InChI=1/C19H18N2O3/c1-12-7-8-16-15(10-12)21-19(24-16)13-4-2-5-14(11-13)20-18(22)17-6-3-9-23-17/h2,4-5,7-8,10-11,17H,3,6,9H2,1H3,(H,20,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1243 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -6.07158	SlogP: 3.92072	Reactive groups: 0

Topological Properties
Globularity: 0.0147043	Sterimol/B1: 2.95792	Sterimol/B2: 3.25985	Sterimol/B3: 3.88504
Sterimol/B4: 7.32069	Sterimol/L: 18.5286

Surface and Volume Properties
Accessible surface: 596.129	Positive charged surface: 384.898	Negative charged surface: 211.231	Volume: 308.625
Hydrophobic surface: 504.25	Hydrophilic surface: 91.879

Pharmacophoric Properties
Hydrogen bond donors: 1	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.