MMsINC Database Search


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MMsINC code: MMs00116927

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O=C1N(c2cc(ccc2C)C)C(=O)c2c3c1ccc(N(C)C)c3ccc2

InChI:

InChI=1/C22H20N2O2/c1-13-8-9-14(2)19(12-13)24-21(25)16-7-5-6-15-18(23(3)4)11-10-17(20(15)16)22(24)26/h5-12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.224 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -6.19827	SlogP: 4.32324	Reactive groups: 0

Topological Properties
Globularity: 0.122853	Sterimol/B1: 2.17727	Sterimol/B2: 3.43179	Sterimol/B3: 6.38658
Sterimol/B4: 6.90162	Sterimol/L: 16.3074

Surface and Volume Properties
Accessible surface: 588.283	Positive charged surface: 376.247	Negative charged surface: 203.326	Volume: 341.5
Hydrophobic surface: 539.415	Hydrophilic surface: 48.868

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.