MMsINC Database Search


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MMsINC code: MMs00745754

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O(CCOc1c2ncccc2ccc1)c1ccccc1C(C)C

InChI:

InChI=1/C20H21NO2/c1-15(2)17-9-3-4-10-18(17)22-13-14-23-19-11-5-7-16-8-6-12-21-20(16)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)=101.236 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -5.05943	SlogP: 4.816	Reactive groups: 0

Topological Properties
Globularity: 0.114894	Sterimol/B1: 2.12644	Sterimol/B2: 3.48863	Sterimol/B3: 5.96965
Sterimol/B4: 6.19318	Sterimol/L: 15.9356

Surface and Volume Properties
Accessible surface: 601.258	Positive charged surface: 398.668	Negative charged surface: 197.078	Volume: 317.25
Hydrophobic surface: 539.567	Hydrophilic surface: 61.691

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.