MMsINC Database Search


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MMsINC code: MMs00734832

Type: Neutral
Formula: C₂₂H₂₇N₃O₂

SMILES:

O=C(N1CCN(CC1)c1ccc(NC(=O)CCC)cc1)c1ccccc1C

InChI:

InChI=1/C22H27N3O2/c1-3-6-21(26)23-18-9-11-19(12-10-18)24-13-15-25(16-14-24)22(27)20-8-5-4-7-17(20)2/h4-5,7-12H,3,6,13-16H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.206 kcal/mol

Physical Properties
Molecular Weight: 365.477 g/mol	logS: -4.69597	SlogP: 3.69602	Reactive groups: 0

Topological Properties
Globularity: 0.0516875	Sterimol/B1: 3.94377	Sterimol/B2: 4.17989	Sterimol/B3: 4.46174
Sterimol/B4: 5.24257	Sterimol/L: 20.3168

Surface and Volume Properties
Accessible surface: 665.475	Positive charged surface: 455.202	Negative charged surface: 210.273	Volume: 370.875
Hydrophobic surface: 563.03	Hydrophilic surface: 102.445

Pharmacophoric Properties
Hydrogen bond donors: 1	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.