MMsINC Database Search


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MMsINC code: MMs00228720

Type: Neutral
Formula: C₂₁H₂₁NO

SMILES:

O=C(Nc1c2c(ccc1)cccc2)c1ccc(cc1)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.24 kcal/mol

Physical Properties
Molecular Weight: 303.405 g/mol	logS: -7.25233	SlogP: 5.3896	Reactive groups: 0

Topological Properties
Globularity: 0.0309468	Sterimol/B1: 2.0947	Sterimol/B2: 4.78722	Sterimol/B3: 4.81955
Sterimol/B4: 5.1687	Sterimol/L: 16.9846

Surface and Volume Properties
Accessible surface: 565.382	Positive charged surface: 317.78	Negative charged surface: 237.496	Volume: 315.125
Hydrophobic surface: 481.334	Hydrophilic surface: 84.048

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.