MMsINC Database Search


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MMsINC code: MMs00333973

Type: Neutral
Formula: C₂₂H₂₇N₃O₄

SMILES:

O(C)c1cccc(OC)c1C(=O)Nc1ccccc1N1CCN(CC1)C(=O)CC

InChI:

InChI=1/C22H27N3O4/c1-4-20(26)25-14-12-24(13-15-25)17-9-6-5-8-16(17)23-22(27)21-18(28-2)10-7-11-19(21)29-3/h5-11H,4,12-15H2,1-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.823 kcal/mol

Physical Properties
Molecular Weight: 397.475 g/mol	logS: -3.80759	SlogP: 3.0147	Reactive groups: 0

Topological Properties
Globularity: 0.152616	Sterimol/B1: 3.36505	Sterimol/B2: 3.99855	Sterimol/B3: 5.27537
Sterimol/B4: 8.78895	Sterimol/L: 16.9658

Surface and Volume Properties
Accessible surface: 674.439	Positive charged surface: 499.604	Negative charged surface: 174.835	Volume: 389.375
Hydrophobic surface: 576.264	Hydrophilic surface: 98.175

Pharmacophoric Properties
Hydrogen bond donors: 1	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.