MMsINC Database Search


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MMsINC code: MMs01176318

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

O1CCOc2c1cc(cc2)CN(C(=O)c1cc2c(nc1)cccc2)C1CC1

InChI:

InChI=1/C22H20N2O3/c25-22(17-12-16-3-1-2-4-19(16)23-13-17)24(18-6-7-18)14-15-5-8-20-21(11-15)27-10-9-26-20/h1-5,8,11-13,18H,6-7,9-10,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.099 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -4.58344	SlogP: 4.0772	Reactive groups: 0

Topological Properties
Globularity: 0.0689869	Sterimol/B1: 3.70656	Sterimol/B2: 3.86855	Sterimol/B3: 4.10545
Sterimol/B4: 7.31235	Sterimol/L: 17.8474

Surface and Volume Properties
Accessible surface: 614.794	Positive charged surface: 396.087	Negative charged surface: 213.12	Volume: 346.25
Hydrophobic surface: 508.274	Hydrophilic surface: 106.52

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.