MMsINC Database Search


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MMsINC code: MMs01604094

Type: Neutral
Formula: C₁₈H₂₃N₃O₄

SMILES:

O=C1N(C(C)C)C(=O)N(CC(=O)NC(CCC)c2ccccc2)C1=O

InChI:

InChI=1/C18H23N3O4/c1-4-8-14(13-9-6-5-7-10-13)19-15(22)11-20-16(23)17(24)21(12(2)3)18(20)25/h5-7,9-10,12,14H,4,8,11H2,1-3H3,(H,19,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3852 kcal/mol

Physical Properties
Molecular Weight: 345.399 g/mol	logS: -3.9549	SlogP: 1.9387	Reactive groups: 0

Topological Properties
Globularity: 0.090669	Sterimol/B1: 2.0956	Sterimol/B2: 3.7971	Sterimol/B3: 4.07379
Sterimol/B4: 8.25197	Sterimol/L: 17.2023

Surface and Volume Properties
Accessible surface: 620.682	Positive charged surface: 382.202	Negative charged surface: 238.48	Volume: 332.625
Hydrophobic surface: 423.265	Hydrophilic surface: 197.417

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.