MMsINC Database Search


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MMsINC code: MMs01484400

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O(C(=O)c1c2c(cc3c1cccc3)cccc2)CC(=O)NCCC

InChI:

InChI=1/C20H19NO3/c1-2-11-21-18(22)13-24-20(23)19-16-9-5-3-7-14(16)12-15-8-4-6-10-17(15)19/h3-10,12H,2,11,13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7526 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -6.22392	SlogP: 3.676	Reactive groups: 0

Topological Properties
Globularity: 0.0442103	Sterimol/B1: 2.11016	Sterimol/B2: 5.03565	Sterimol/B3: 6.03535
Sterimol/B4: 6.03742	Sterimol/L: 17.1936

Surface and Volume Properties
Accessible surface: 596.866	Positive charged surface: 343.989	Negative charged surface: 231.525	Volume: 317.625
Hydrophobic surface: 492.893	Hydrophilic surface: 103.973

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.