MMsINC Database Search


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MMsINC code: MMs00962757

Type: Neutral
Formula: C₂₂H₂₅N₃O₄

SMILES:

O1N=C(CC1C(=O)N1CCN(CC1)c1ccccc1)c1cc(OC)ccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.487 kcal/mol

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

Topological Properties
Globularity: 0.0416119	Sterimol/B1: 2.51032	Sterimol/B2: 3.49095	Sterimol/B3: 4.29117
Sterimol/B4: 9.02377	Sterimol/L: 18.9822

Surface and Volume Properties
Accessible surface: 677.698	Positive charged surface: 481.973	Negative charged surface: 195.724	Volume: 379.5
Hydrophobic surface: 577.481	Hydrophilic surface: 100.217

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.