MMsINC Database Search


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MMsINC code: MMs00805359

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1cc(NC(=O)C)ccc1

InChI:

InChI=1/C20H23N3O3/c1-15(24)21-18-3-2-4-19(13-18)22-20(25)17-7-5-16(6-8-17)14-23-9-11-26-12-10-23/h2-8,13H,9-12,14H2,1H3,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.407 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -3.72725	SlogP: 2.9959	Reactive groups: 0

Topological Properties
Globularity: 0.03507	Sterimol/B1: 2.37662	Sterimol/B2: 3.0625	Sterimol/B3: 4.24149
Sterimol/B4: 7.09089	Sterimol/L: 20.3348

Surface and Volume Properties
Accessible surface: 642.22	Positive charged surface: 443.693	Negative charged surface: 198.528	Volume: 344.25
Hydrophobic surface: 531.011	Hydrophilic surface: 111.209

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00805360
CHEMBRIDGE-ZINC04866445