MMsINC Database Search


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MMsINC code: MMs00069959

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O(C(=O)c1cc(OC)ccc1)c1cc2c(NC(C=C2C)(C)C)cc1

InChI:

InChI=1/C20H21NO3/c1-13-12-20(2,3)21-18-9-8-16(11-17(13)18)24-19(22)14-6-5-7-15(10-14)23-4/h5-12,21H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.954 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -4.95882	SlogP: 4.5218	Reactive groups: 0

Topological Properties
Globularity: 0.0664647	Sterimol/B1: 2.287	Sterimol/B2: 2.46996	Sterimol/B3: 5.70098
Sterimol/B4: 7.0341	Sterimol/L: 18.0473

Surface and Volume Properties
Accessible surface: 602.41	Positive charged surface: 401.739	Negative charged surface: 200.671	Volume: 324.75
Hydrophobic surface: 504.305	Hydrophilic surface: 98.105

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.