MMsINC Database Search


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MMsINC code: MMs00747160

Type: Neutral
Formula: C₂₁H₂₃NO₃

SMILES:

O(CCOCCOc1c2ncccc2ccc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C21H23NO3/c1-16-8-9-19(15-17(16)2)24-13-11-23-12-14-25-20-7-3-5-18-6-4-10-22-21(18)20/h3-10,15H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.262 kcal/mol

Physical Properties
Molecular Weight: 337.419 g/mol	logS: -4.959	SlogP: 4.32604	Reactive groups: 0

Topological Properties
Globularity: 0.123986	Sterimol/B1: 3.05121	Sterimol/B2: 4.49359	Sterimol/B3: 4.95563
Sterimol/B4: 7.52117	Sterimol/L: 17.1724

Surface and Volume Properties
Accessible surface: 663.447	Positive charged surface: 451.528	Negative charged surface: 207.128	Volume: 342
Hydrophobic surface: 632.621	Hydrophilic surface: 30.826

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.