MMsINC Database Search


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MMsINC code: MMs00239826

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O1CCN(CC1)C(=O)c1ccc(nc1)Nc1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C22H21N3O3/c26-22(25-12-14-27-15-13-25)17-6-11-21(23-16-17)24-18-7-9-20(10-8-18)28-19-4-2-1-3-5-19/h1-11,16H,12-15H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.481 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -4.17265	SlogP: 4.0899	Reactive groups: 0

Topological Properties
Globularity: 0.0400209	Sterimol/B1: 2.76399	Sterimol/B2: 4.1279	Sterimol/B3: 4.68494
Sterimol/B4: 5.81171	Sterimol/L: 20.3142

Surface and Volume Properties
Accessible surface: 651.991	Positive charged surface: 432.876	Negative charged surface: 219.115	Volume: 359.375
Hydrophobic surface: 575.871	Hydrophilic surface: 76.12

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.