MMsINC Database Search


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MMsINC code: MMs01682939

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O(C(=O)c1cc(NC(=O)N2CCc3c(C2)cccc3)c(nc1C)C)CC

InChI:

InChI=1/C20H23N3O3/c1-4-26-19(24)17-11-18(14(3)21-13(17)2)22-20(25)23-10-9-15-7-5-6-8-16(15)12-23/h5-8,11H,4,9-10,12H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8118 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -3.35155	SlogP: 3.73171	Reactive groups: 0

Topological Properties
Globularity: 0.040184	Sterimol/B1: 2.15229	Sterimol/B2: 3.25667	Sterimol/B3: 3.61695
Sterimol/B4: 9.94753	Sterimol/L: 16.4322

Surface and Volume Properties
Accessible surface: 633.747	Positive charged surface: 437.983	Negative charged surface: 195.764	Volume: 344.625
Hydrophobic surface: 547.734	Hydrophilic surface: 86.013

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.