MMsINC Database Search


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MMsINC code: MMs00998508

Type: Neutral
Formula: C₂₁H₂₁NO

SMILES:

O=C(NC(CCc1ccccc1)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H21NO/c1-16(11-12-17-7-3-2-4-8-17)22-21(23)20-14-13-18-9-5-6-10-19(18)15-20/h2-10,13-16H,11-12H2,1H3,(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1785 kcal/mol

Physical Properties
Molecular Weight: 303.405 g/mol	logS: -5.76724	SlogP: 4.59087	Reactive groups: 0

Topological Properties
Globularity: 0.0515094	Sterimol/B1: 2.13684	Sterimol/B2: 2.47249	Sterimol/B3: 4.58643
Sterimol/B4: 8.05288	Sterimol/L: 17.9416

Surface and Volume Properties
Accessible surface: 594.297	Positive charged surface: 331.663	Negative charged surface: 249.647	Volume: 320.875
Hydrophobic surface: 542.248	Hydrophilic surface: 52.049

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.