MMsINC Database Search


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MMsINC code: MMs01204335

Type: Neutral
Formula: C₂₀H₂₇N₃O₃

SMILES:

O1CCCC1CNC(=O)c1c(n(nc1CC)-c1ccc(OC)cc1)CC

InChI:

InChI=1/C20H27N3O3/c1-4-17-19(20(24)21-13-16-7-6-12-26-16)18(5-2)23(22-17)14-8-10-15(25-3)11-9-14/h8-11,16H,4-7,12-13H2,1-3H3,(H,21,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1488 kcal/mol

Physical Properties
Molecular Weight: 357.454 g/mol	logS: -3.46064	SlogP: 2.91444	Reactive groups: 0

Topological Properties
Globularity: 0.0790073	Sterimol/B1: 2.4198	Sterimol/B2: 2.89101	Sterimol/B3: 5.30304
Sterimol/B4: 8.4836	Sterimol/L: 18.9655

Surface and Volume Properties
Accessible surface: 657.349	Positive charged surface: 481.148	Negative charged surface: 176.201	Volume: 362.25
Hydrophobic surface: 552.193	Hydrophilic surface: 105.156

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.