MMsINC Database Search


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MMsINC code: MMs02757930

Type: Neutral
Formula: C₂₁H₁₉NO₂

SMILES:

O(C(=O)c1ccc(cc1)-c1ccccc1)c1cc(N(C)C)ccc1

InChI:

InChI=1/C21H19NO2/c1-22(2)19-9-6-10-20(15-19)24-21(23)18-13-11-17(12-14-18)16-7-4-3-5-8-16/h3-15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.139 kcal/mol

Physical Properties
Molecular Weight: 317.388 g/mol	logS: -5.85273	SlogP: 4.6388	Reactive groups: 0

Topological Properties
Globularity: 0.043038	Sterimol/B1: 3.28475	Sterimol/B2: 3.32191	Sterimol/B3: 3.94655
Sterimol/B4: 5.76875	Sterimol/L: 19.2765

Surface and Volume Properties
Accessible surface: 593.904	Positive charged surface: 359.981	Negative charged surface: 223.686	Volume: 322.375
Hydrophobic surface: 562.133	Hydrophilic surface: 31.771

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.