MMsINC Database Search


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MMsINC code: MMs01149080

Type: Neutral
Formula: C₂₂H₂₅N₃O₄

SMILES:

o1c2cc(n(c2cc1C)Cc1ccccc1)C(=O)N1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C22H25N3O4/c1-3-28-22(27)24-11-9-23(10-12-24)21(26)19-14-20-18(13-16(2)29-20)25(19)15-17-7-5-4-6-8-17/h4-8,13-14H,3,9-12,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7269 kcal/mol

Physical Properties
Molecular Weight: 395.459 g/mol	logS: -4.03004	SlogP: 3.77172	Reactive groups: 0

Topological Properties
Globularity: 0.0399775	Sterimol/B1: 3.46697	Sterimol/B2: 3.69895	Sterimol/B3: 5.42215
Sterimol/B4: 7.56361	Sterimol/L: 18.7256

Surface and Volume Properties
Accessible surface: 678.796	Positive charged surface: 466.897	Negative charged surface: 211.899	Volume: 382
Hydrophobic surface: 581.759	Hydrophilic surface: 97.037

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.