MMsINC Database Search


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MMsINC code: MMs00995400

Type: Neutral
Formula: C₂₂H₂₇N₃O

SMILES:

O=C(NCCc1nc2c(n1CC(CC)C)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C22H27N3O/c1-4-16(2)15-25-20-11-6-5-10-19(20)24-21(25)12-13-23-22(26)18-9-7-8-17(3)14-18/h5-11,14,16H,4,12-13,15H2,1-3H3,(H,23,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8143 kcal/mol

Physical Properties
Molecular Weight: 349.478 g/mol	logS: -5.2258	SlogP: 4.62969	Reactive groups: 0

Topological Properties
Globularity: 0.0559323	Sterimol/B1: 2.39391	Sterimol/B2: 3.53397	Sterimol/B3: 3.65908
Sterimol/B4: 10.0142	Sterimol/L: 18.621

Surface and Volume Properties
Accessible surface: 667.696	Positive charged surface: 417.165	Negative charged surface: 250.531	Volume: 369.5
Hydrophobic surface: 562.439	Hydrophilic surface: 105.257

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.