MMsINC Database Search


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MMsINC code: MMs00140197

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(C(=O)C)C1c2c(NC(C1(C)C)c1ccccc1OC)cccc2

InChI:

InChI=1/C20H23NO3/c1-13(22)24-19-14-9-5-7-11-16(14)21-18(20(19,2)3)15-10-6-8-12-17(15)23-4/h5-12,18-19,21H,1-4H3/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.631 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -4.14286	SlogP: 4.6834	Reactive groups: 0

Topological Properties
Globularity: 0.358028	Sterimol/B1: 2.1976	Sterimol/B2: 2.64476	Sterimol/B3: 5.99
Sterimol/B4: 8.30266	Sterimol/L: 13.0525

Surface and Volume Properties
Accessible surface: 525.649	Positive charged surface: 356.496	Negative charged surface: 169.153	Volume: 322.5
Hydrophobic surface: 454.304	Hydrophilic surface: 71.345

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.