MMsINC Database Search


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MMsINC code: MMs00962697

Type: Neutral
Formula: C₂₂H₂₅N₃O₄

SMILES:

O1N=C(CC1C(=O)N1CCN(CC1)c1ccccc1OC)c1ccc(OC)cc1

InChI:

InChI=1/C22H25N3O4/c1-27-17-9-7-16(8-10-17)18-15-21(29-23-18)22(26)25-13-11-24(12-14-25)19-5-3-4-6-20(19)28-2/h3-10,21H,11-15H2,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.512 kcal/mol

Physical Properties
Molecular Weight: 395.459 g/mol	logS: -3.98603	SlogP: 2.5456	Reactive groups: 0

Topological Properties
Globularity: 0.0473992	Sterimol/B1: 2.5618	Sterimol/B2: 3.74317	Sterimol/B3: 4.3369
Sterimol/B4: 7.97248	Sterimol/L: 20.02

Surface and Volume Properties
Accessible surface: 691.181	Positive charged surface: 490.017	Negative charged surface: 201.165	Volume: 380.125
Hydrophobic surface: 582.945	Hydrophilic surface: 108.236

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