MMsINC Database Search


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MMsINC code: MMs00997871

Type: Neutral
Formula: C₂₁H₂₁NO

SMILES:

Oc1ccccc1-c1nc(cc(c1)-c1ccccc1)C(C)(C)C

InChI:

InChI=1/C21H21NO/c1-21(2,3)20-14-16(15-9-5-4-6-10-15)13-18(22-20)17-11-7-8-12-19(17)23/h4-14,23H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.887 kcal/mol

Physical Properties
Molecular Weight: 303.405 g/mol	logS: -5.50505	SlogP: 5.4187	Reactive groups: 0

Topological Properties
Globularity: 0.0498558	Sterimol/B1: 2.20754	Sterimol/B2: 2.64111	Sterimol/B3: 4.88771
Sterimol/B4: 9.72598	Sterimol/L: 14.8358

Surface and Volume Properties
Accessible surface: 550.595	Positive charged surface: 309.328	Negative charged surface: 224.969	Volume: 318.25
Hydrophobic surface: 466.427	Hydrophilic surface: 84.168

Pharmacophoric Properties
Hydrogen bond donors: 1	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.