MMsINC Database Search


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MMsINC code: MMs03351125

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O=C\1N(CCCC)C(=O)NC(=O)/C/1=C\c1c2c(n(c1)CCC)cccc2

InChI:

InChI=1/C20H23N3O3/c1-3-5-11-23-19(25)16(18(24)21-20(23)26)12-14-13-22(10-4-2)17-9-7-6-8-15(14)17/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,21,24,26)/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8059 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -4.4622	SlogP: 3.5796	Reactive groups: 0

Topological Properties
Globularity: 0.10676	Sterimol/B1: 3.00745	Sterimol/B2: 3.3509	Sterimol/B3: 4.20566
Sterimol/B4: 9.10085	Sterimol/L: 14.4076

Surface and Volume Properties
Accessible surface: 627.904	Positive charged surface: 406.384	Negative charged surface: 216.455	Volume: 344.75
Hydrophobic surface: 448.465	Hydrophilic surface: 179.439

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.