MMsINC Database Search


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MMsINC code: MMs00707867

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O=C1c2c3C(=CC(=O)N(c3ccc2N2CCCCC2)C)c2c1cccc2

InChI:

InChI=1/C22H20N2O2/c1-23-17-9-10-18(24-11-5-2-6-12-24)21-20(17)16(13-19(23)25)14-7-3-4-8-15(14)22(21)26/h3-4,7-10,13H,2,5-6,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.355 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -4.99556	SlogP: 3.44669	Reactive groups: 0

Topological Properties
Globularity: 0.0639788	Sterimol/B1: 1.969	Sterimol/B2: 3.62158	Sterimol/B3: 3.62367
Sterimol/B4: 11.0759	Sterimol/L: 13.9792

Surface and Volume Properties
Accessible surface: 554.572	Positive charged surface: 376.021	Negative charged surface: 178.551	Volume: 333.75
Hydrophobic surface: 485.095	Hydrophilic surface: 69.477

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.