MMsINC Database Search


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MMsINC code: MMs03155634

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O(CCCn1cc(c2c1cccc2)C(=O)C)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9125 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -4.08802	SlogP: 4.88782	Reactive groups: 0

Topological Properties
Globularity: 0.0895927	Sterimol/B1: 2.10861	Sterimol/B2: 5.20185	Sterimol/B3: 5.78798
Sterimol/B4: 6.62841	Sterimol/L: 17.0769

Surface and Volume Properties
Accessible surface: 598.885	Positive charged surface: 356.197	Negative charged surface: 236.372	Volume: 317.875
Hydrophobic surface: 551.575	Hydrophilic surface: 47.31

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.