MMsINC Database Search


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MMsINC code: MMs00745811

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O(CCCCOc1ccc(cc1)C)c1c2ncccc2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.049 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -4.74598	SlogP: 4.78122	Reactive groups: 0

Topological Properties
Globularity: 0.00604029	Sterimol/B1: 2.37991	Sterimol/B2: 2.51239	Sterimol/B3: 4.20152
Sterimol/B4: 5.79784	Sterimol/L: 20.632

Surface and Volume Properties
Accessible surface: 622.945	Positive charged surface: 407.413	Negative charged surface: 210.221	Volume: 317.125
Hydrophobic surface: 593.364	Hydrophilic surface: 29.581

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.