MMsINC Database Search


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MMsINC code: MMs00734269

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O=C1N(c2c3c1cccc3ccc2)C(C(=O)Nc1cc(cc(c1)C)C)C

InChI:

InChI=1/C22H20N2O2/c1-13-10-14(2)12-17(11-13)23-21(25)15(3)24-19-9-5-7-16-6-4-8-18(20(16)19)22(24)26/h4-12,15H,1-3H3,(H,23,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.854 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -6.75274	SlogP: 4.44404	Reactive groups: 0

Topological Properties
Globularity: 0.104801	Sterimol/B1: 3.95661	Sterimol/B2: 4.04157	Sterimol/B3: 5.38675
Sterimol/B4: 5.97481	Sterimol/L: 17.1725

Surface and Volume Properties
Accessible surface: 608.795	Positive charged surface: 351.473	Negative charged surface: 247.871	Volume: 341.25
Hydrophobic surface: 534.991	Hydrophilic surface: 73.804

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.