MMsINC Database Search


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MMsINC code: MMs00095552

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O(C)c1cc2c(n(CCc3ccccc3)c(C)c2C(=O)C)cc1

InChI:

InChI=1/C20H21NO2/c1-14-20(15(2)22)18-13-17(23-3)9-10-19(18)21(14)12-11-16-7-5-4-6-8-16/h4-10,13H,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3834 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -4.0742	SlogP: 4.66999	Reactive groups: 0

Topological Properties
Globularity: 0.0249544	Sterimol/B1: 2.36532	Sterimol/B2: 2.76349	Sterimol/B3: 3.09679
Sterimol/B4: 8.70669	Sterimol/L: 15.8534

Surface and Volume Properties
Accessible surface: 566.509	Positive charged surface: 345.599	Negative charged surface: 215.374	Volume: 316.75
Hydrophobic surface: 517.349	Hydrophilic surface: 49.16

Pharmacophoric Properties
Hydrogen bond donors: 0	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.