MMsINC Database Search


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MMsINC code: MMs00745980

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O(CCCCOc1c2ncccc2ccc1)c1ccccc1C

InChI:

InChI=1/C20H21NO2/c1-16-8-2-3-11-18(16)22-14-4-5-15-23-19-12-6-9-17-10-7-13-21-20(17)19/h2-3,6-13H,4-5,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2922 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -4.43253	SlogP: 4.78122	Reactive groups: 0

Topological Properties
Globularity: 0.00679874	Sterimol/B1: 2.38622	Sterimol/B2: 2.5128	Sterimol/B3: 2.79276
Sterimol/B4: 7.15621	Sterimol/L: 19.4604

Surface and Volume Properties
Accessible surface: 612.141	Positive charged surface: 402.676	Negative charged surface: 203.873	Volume: 317.625
Hydrophobic surface: 588.336	Hydrophilic surface: 23.805

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.