MMsINC Database Search


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MMsINC code: MMs02974729

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O(CCOc1ccc(cc1)C(C)C)c1c2ncccc2ccc1

InChI:

InChI=1/C20H21NO2/c1-15(2)16-8-10-18(11-9-16)22-13-14-23-19-7-3-5-17-6-4-12-21-20(17)19/h3-12,15H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9198 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -5.37288	SlogP: 4.816	Reactive groups: 0

Topological Properties
Globularity: 0.0344633	Sterimol/B1: 3.5274	Sterimol/B2: 3.60923	Sterimol/B3: 3.80409
Sterimol/B4: 5.84063	Sterimol/L: 18.4341

Surface and Volume Properties
Accessible surface: 607.182	Positive charged surface: 398.386	Negative charged surface: 203.7	Volume: 317.5
Hydrophobic surface: 540.443	Hydrophilic surface: 66.739

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.