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MMsINC code: MMs01140721

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

O1CC(=O)N(c2c1cccc2)CC(=O)NC1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C22H25N3O3/c26-21(15-25-19-8-4-5-9-20(19)28-16-22(25)27)23-18-10-12-24(13-11-18)14-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3991 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -4.07094	SlogP: 2.4592	Reactive groups: 0

Topological Properties
Globularity: 0.0639275	Sterimol/B1: 3.15346	Sterimol/B2: 3.3247	Sterimol/B3: 3.77395
Sterimol/B4: 7.74148	Sterimol/L: 17.3744

Surface and Volume Properties
Accessible surface: 660.104	Positive charged surface: 443.582	Negative charged surface: 216.522	Volume: 371.125
Hydrophobic surface: 568.056	Hydrophilic surface: 92.048

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

MMs01140722
COMGENEX-ZINC04461035