MMsINC Database Search


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MMsINC code: MMs00826357

Type: Neutral
Formula: C₂₁H₁₉NO

SMILES:

O=C(Nc1cc(cc(c1)C)C)c1ccccc1-c1ccccc1

InChI:

InChI=1/C21H19NO/c1-15-12-16(2)14-18(13-15)22-21(23)20-11-7-6-10-19(20)17-8-4-3-5-9-17/h3-14H,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.53 kcal/mol

Physical Properties
Molecular Weight: 301.389 g/mol	logS: -6.72909	SlogP: 5.22274	Reactive groups: 0

Topological Properties
Globularity: 0.117175	Sterimol/B1: 2.51308	Sterimol/B2: 4.53205	Sterimol/B3: 5.74468
Sterimol/B4: 7.33595	Sterimol/L: 14.4421

Surface and Volume Properties
Accessible surface: 573.614	Positive charged surface: 340.067	Negative charged surface: 230.459	Volume: 312.25
Hydrophobic surface: 554.778	Hydrophilic surface: 18.836

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.