MMsINC Database Search


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MMsINC code: MMs02395646

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C/c1c2c(ncc1)cccc2

InChI:

InChI=1/C20H19NO3/c1-22-18-12-14(13-19(23-2)20(18)24-3)8-9-15-10-11-21-17-7-5-4-6-16(15)17/h4-13H,1-3H3/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.483 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -4.99874	SlogP: 4.431	Reactive groups: 0

Topological Properties
Globularity: 0.106263	Sterimol/B1: 2.86155	Sterimol/B2: 3.8557	Sterimol/B3: 4.11429
Sterimol/B4: 6.91725	Sterimol/L: 15.3814

Surface and Volume Properties
Accessible surface: 552.974	Positive charged surface: 407.167	Negative charged surface: 142.736	Volume: 317.25
Hydrophobic surface: 518.002	Hydrophilic surface: 34.972

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.