MMsINC Database Search


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MMsINC code: MMs00720499

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O(CCOc1ccc(cc1)CC)c1c2nc(ccc2ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.927 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -5.17105	SlogP: 4.56339	Reactive groups: 0

Topological Properties
Globularity: 0.0350273	Sterimol/B1: 3.11928	Sterimol/B2: 3.82468	Sterimol/B3: 5.20171
Sterimol/B4: 5.72661	Sterimol/L: 18.5263

Surface and Volume Properties
Accessible surface: 613.513	Positive charged surface: 394.608	Negative charged surface: 213.802	Volume: 315.625
Hydrophobic surface: 565.617	Hydrophilic surface: 47.896

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.