MMsINC Database Search


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MMsINC code: MMs00799450

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

OC1(c2cc(ccc2NC1=O)CC)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C19H18N2O2/c1-3-12-8-9-16-14(10-12)19(23,18(22)21-16)17-11(2)20-15-7-5-4-6-13(15)17/h4-10,20,23H,3H2,1-2H3,(H,21,22)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3854 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.86716	SlogP: 3.53819	Reactive groups: 0

Topological Properties
Globularity: 0.191039	Sterimol/B1: 2.42039	Sterimol/B2: 2.84762	Sterimol/B3: 5.94823
Sterimol/B4: 7.18746	Sterimol/L: 14.4376

Surface and Volume Properties
Accessible surface: 521.099	Positive charged surface: 320.047	Negative charged surface: 197.6	Volume: 295.375
Hydrophobic surface: 373.903	Hydrophilic surface: 147.196

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.