MMsINC Database Search


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MMsINC code: MMs00066062

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O(CC)C=1c2c(c(n(c2C)-c2cc(OC)ccc2)C)C(=O)C=CC=1

InChI:

InChI=1/C20H21NO3/c1-5-24-18-11-7-10-17(22)19-13(2)21(14(3)20(18)19)15-8-6-9-16(12-15)23-4/h6-12H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.408 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -4.0757	SlogP: 4.23264	Reactive groups: 1

Topological Properties
Globularity: 0.0605483	Sterimol/B1: 1.969	Sterimol/B2: 3.2952	Sterimol/B3: 4.29277
Sterimol/B4: 9.12321	Sterimol/L: 15.6166

Surface and Volume Properties
Accessible surface: 573.032	Positive charged surface: 376.502	Negative charged surface: 196.53	Volume: 322.75
Hydrophobic surface: 498.355	Hydrophilic surface: 74.677

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.