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MMsINC code: MMs01069131

Type: Neutral
Formula: C₂₀H₂₅N₃O₂

SMILES:

o1nc(c2CC(CCc12)C)C(=O)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C20H25N3O2/c1-15-7-8-18-17(13-15)19(21-25-18)20(24)23-11-9-22(10-12-23)14-16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.511 kcal/mol

Physical Properties
Molecular Weight: 339.439 g/mol	logS: -3.64295	SlogP: 3.02374	Reactive groups: 0

Topological Properties
Globularity: 0.0387208	Sterimol/B1: 2.96632	Sterimol/B2: 3.80183	Sterimol/B3: 3.88108
Sterimol/B4: 5.60159	Sterimol/L: 18.1895

Surface and Volume Properties
Accessible surface: 609.132	Positive charged surface: 439.576	Negative charged surface: 169.556	Volume: 337.625
Hydrophobic surface: 531.59	Hydrophilic surface: 77.542

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs01069132
CHEMDIV-ZINC07000120