MMsINC Database Search


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MMsINC code: MMs03418010

Type: Neutral
Formula: C₂₂H₁₉NO₂

SMILES:

O(C)c1cc(ccc1OC)\C=C/1\c2cc(ccc2-c2ncccc\12)C

InChI:

InChI=1/C22H19NO2/c1-14-6-8-17-18(11-14)19(16-5-4-10-23-22(16)17)12-15-7-9-20(24-2)21(13-15)25-3/h4-13H,1-3H3/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.166 kcal/mol

Physical Properties
Molecular Weight: 329.399 g/mol	logS: -5.78932	SlogP: 4.79381	Reactive groups: 0

Topological Properties
Globularity: 0.107523	Sterimol/B1: 2.27001	Sterimol/B2: 2.92146	Sterimol/B3: 5.06067
Sterimol/B4: 9.04592	Sterimol/L: 15.8263

Surface and Volume Properties
Accessible surface: 576.743	Positive charged surface: 407.103	Negative charged surface: 164.415	Volume: 329.75
Hydrophobic surface: 539.199	Hydrophilic surface: 37.544

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.