MMsINC Database Search


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MMsINC code: MMs00101508

Type: Neutral
Formula: C₂₁H₂₃NO₂

SMILES:

O=C1N(C(=O)C(C)C1Cc1ccc(cc1)C)c1cc(ccc1C)C

InChI:

InChI=1/C21H23NO2/c1-13-6-9-17(10-7-13)12-18-16(4)20(23)22(21(18)24)19-11-14(2)5-8-15(19)3/h5-11,16,18H,12H2,1-4H3/t16-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.807 kcal/mol

Physical Properties
Molecular Weight: 321.42 g/mol	logS: -4.79498	SlogP: 3.98003	Reactive groups: 0

Topological Properties
Globularity: 0.153895	Sterimol/B1: 2.77904	Sterimol/B2: 3.86669	Sterimol/B3: 5.00685
Sterimol/B4: 8.6593	Sterimol/L: 14.695

Surface and Volume Properties
Accessible surface: 586.925	Positive charged surface: 348.866	Negative charged surface: 238.059	Volume: 331.375
Hydrophobic surface: 523.234	Hydrophilic surface: 63.691

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.