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MMsINC code: MMs01023244

Type: Neutral
Formula: C₁₇H₂₃N₃O₂

SMILES:

O=C1Nc2cc(ccc2NC1CC(C)C)C(=O)N1CCCC1

InChI:

InChI=1/C17H23N3O2/c1-11(2)9-15-16(21)19-14-10-12(5-6-13(14)18-15)17(22)20-7-3-4-8-20/h5-6,10-11,15,18H,3-4,7-9H2,1-2H3,(H,19,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.081 kcal/mol

Physical Properties
Molecular Weight: 301.39 g/mol	logS: -3.68421	SlogP: 2.7013	Reactive groups: 0

Topological Properties
Globularity: 0.105166	Sterimol/B1: 2.01661	Sterimol/B2: 3.80399	Sterimol/B3: 5.22777
Sterimol/B4: 6.56529	Sterimol/L: 15.9399

Surface and Volume Properties
Accessible surface: 549.763	Positive charged surface: 384.545	Negative charged surface: 165.218	Volume: 300.25
Hydrophobic surface: 386.397	Hydrophilic surface: 163.366

Pharmacophoric Properties
Hydrogen bond donors: 2	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.