MMsINC Database Search


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MMsINC code: MMs03199922

Type: Neutral
Formula: C₂₂H₂₇N₃O₂

SMILES:

O1N=C(CC1CN(CC)C(=O)Nc1cc(ccc1)CC)c1ccc(cc1)C

InChI:

InChI=1/C22H27N3O2/c1-4-17-7-6-8-19(13-17)23-22(26)25(5-2)15-20-14-21(24-27-20)18-11-9-16(3)10-12-18/h6-13,20H,4-5,14-15H2,1-3H3,(H,23,26)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7382 kcal/mol

Physical Properties
Molecular Weight: 365.477 g/mol	logS: -5.47003	SlogP: 4.60439	Reactive groups: 0

Topological Properties
Globularity: 0.0541855	Sterimol/B1: 2.29491	Sterimol/B2: 3.35969	Sterimol/B3: 4.83746
Sterimol/B4: 10.0051	Sterimol/L: 19.8193

Surface and Volume Properties
Accessible surface: 696.157	Positive charged surface: 446.054	Negative charged surface: 250.104	Volume: 378.25
Hydrophobic surface: 588.662	Hydrophilic surface: 107.495

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.