MMsINC Database Search


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MMsINC code: MMs00718866

Type: Neutral
Formula: C₂₁H₂₃NO₂

SMILES:

O(CCCOc1c2nc(ccc2ccc1)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C21H23NO2/c1-15-8-11-19(14-16(15)2)23-12-5-13-24-20-7-4-6-18-10-9-17(3)22-21(18)20/h4,6-11,14H,5,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9401 kcal/mol

Physical Properties
Molecular Weight: 321.42 g/mol	logS: -5.33152	SlogP: 5.00796	Reactive groups: 0

Topological Properties
Globularity: 0.00693429	Sterimol/B1: 2.37241	Sterimol/B2: 2.51164	Sterimol/B3: 4.54206
Sterimol/B4: 6.07768	Sterimol/L: 19.6064

Surface and Volume Properties
Accessible surface: 638.658	Positive charged surface: 404.825	Negative charged surface: 228.515	Volume: 334.75
Hydrophobic surface: 612.792	Hydrophilic surface: 25.866

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.