MMsINC Database Search


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MMsINC code: MMs01611011

Type: Neutral
Formula: C₂₂H₂₇N₃O₄

SMILES:

O(CC)c1ccccc1C(=O)NCC(=O)N1CCN(CC1)c1cc(OC)ccc1

InChI:

InChI=1/C22H27N3O4/c1-3-29-20-10-5-4-9-19(20)22(27)23-16-21(26)25-13-11-24(12-14-25)17-7-6-8-18(15-17)28-2/h4-10,15H,3,11-14,16H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.545 kcal/mol

Physical Properties
Molecular Weight: 397.475 g/mol	logS: -3.89615	SlogP: 2.1725	Reactive groups: 0

Topological Properties
Globularity: 0.0287479	Sterimol/B1: 2.10666	Sterimol/B2: 3.67288	Sterimol/B3: 3.8457
Sterimol/B4: 8.84973	Sterimol/L: 20.6814

Surface and Volume Properties
Accessible surface: 705.042	Positive charged surface: 505.591	Negative charged surface: 199.45	Volume: 386.75
Hydrophobic surface: 589.674	Hydrophilic surface: 115.368

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.