MMsINC Database Search


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MMsINC code: MMs00666412

Type: Neutral
Formula: C₂₁H₁₉NO

SMILES:

O=C(NCc1ccccc1C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H19NO/c1-16-7-5-6-10-20(16)15-22-21(23)19-13-11-18(12-14-19)17-8-3-2-4-9-17/h2-14H,15H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0911 kcal/mol

Physical Properties
Molecular Weight: 301.389 g/mol	logS: -6.19921	SlogP: 4.85842	Reactive groups: 0

Topological Properties
Globularity: 0.0546281	Sterimol/B1: 2.29171	Sterimol/B2: 4.67616	Sterimol/B3: 4.71886
Sterimol/B4: 6.16671	Sterimol/L: 17.7966

Surface and Volume Properties
Accessible surface: 575.946	Positive charged surface: 296.535	Negative charged surface: 268.678	Volume: 313
Hydrophobic surface: 532.332	Hydrophilic surface: 43.614

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.