MMsINC Database Search


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MMsINC code: MMs03210743

Type: Neutral
Formula: C₂₁H₂₉NO₂

SMILES:

O(CCCOc1ncc(cc1)C)c1ccc(cc1)CC(CC)CC

InChI:

InChI=1/C21H29NO2/c1-4-18(5-2)15-19-8-10-20(11-9-19)23-13-6-14-24-21-12-7-17(3)16-22-21/h7-12,16,18H,4-6,13-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2106 kcal/mol

Physical Properties
Molecular Weight: 327.468 g/mol	logS: -5.74536	SlogP: 5.21659	Reactive groups: 0

Topological Properties
Globularity: 0.0259043	Sterimol/B1: 2.31718	Sterimol/B2: 2.40494	Sterimol/B3: 5.10446
Sterimol/B4: 7.07926	Sterimol/L: 22.2534

Surface and Volume Properties
Accessible surface: 679.429	Positive charged surface: 478.765	Negative charged surface: 200.664	Volume: 356.25
Hydrophobic surface: 606.543	Hydrophilic surface: 72.886

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.