MMsINC Database Search


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MMsINC code: MMs02290329

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C)c1cc(ccc1OC)CC1NC(=O)Cc2c(C1)cccc2

InChI:

InChI=1/C19H21NO3/c1-22-17-8-7-13(10-18(17)23-2)9-16-11-14-5-3-4-6-15(14)12-19(21)20-16/h3-8,10,16H,9,11-12H2,1-2H3,(H,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.612 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -3.70648	SlogP: 2.52981	Reactive groups: 0

Topological Properties
Globularity: 0.0955154	Sterimol/B1: 2.3553	Sterimol/B2: 2.42334	Sterimol/B3: 5.04974
Sterimol/B4: 7.29632	Sterimol/L: 15.898

Surface and Volume Properties
Accessible surface: 560.514	Positive charged surface: 394.049	Negative charged surface: 166.465	Volume: 307.125
Hydrophobic surface: 499.958	Hydrophilic surface: 60.556

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.