MMsINC Database Search


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MMsINC code: MMs03210755

Type: Neutral
Formula: C₂₀H₂₇NO₂

SMILES:

O(CCOc1ncc(cc1)C)c1ccc(cc1)CC(CC)CC

InChI:

InChI=1/C20H27NO2/c1-4-17(5-2)14-18-7-9-19(10-8-18)22-12-13-23-20-11-6-16(3)15-21-20/h6-11,15,17H,4-5,12-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5508 kcal/mol

Physical Properties
Molecular Weight: 313.441 g/mol	logS: -5.54359	SlogP: 4.82649	Reactive groups: 0

Topological Properties
Globularity: 0.0281975	Sterimol/B1: 2.46806	Sterimol/B2: 2.54947	Sterimol/B3: 4.53808
Sterimol/B4: 6.25446	Sterimol/L: 20.8512

Surface and Volume Properties
Accessible surface: 647.974	Positive charged surface: 456.876	Negative charged surface: 191.098	Volume: 339.875
Hydrophobic surface: 578.452	Hydrophilic surface: 69.522

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.