MMsINC Database Search


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MMsINC code: MMs00719361

Type: Neutral
Formula: C₂₃H₂₇NO₂

SMILES:

O(CCCOc1c2nc(ccc2ccc1)C)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C23H27NO2/c1-16(2)20-12-9-17(3)15-22(20)26-14-6-13-25-21-8-5-7-19-11-10-18(4)24-23(19)21/h5,7-12,15-16H,6,13-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.837 kcal/mol

Physical Properties
Molecular Weight: 349.474 g/mol	logS: -6.04851	SlogP: 5.82294	Reactive groups: 0

Topological Properties
Globularity: 0.0199871	Sterimol/B1: 1.969	Sterimol/B2: 3.61052	Sterimol/B3: 3.63809
Sterimol/B4: 8.90147	Sterimol/L: 18.3811

Surface and Volume Properties
Accessible surface: 693.661	Positive charged surface: 459.795	Negative charged surface: 228.556	Volume: 368.75
Hydrophobic surface: 632.971	Hydrophilic surface: 60.69

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.