MMsINC Database Search


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MMsINC code: MMs01450783

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O=C1N(CC(=O)NC(CCc2ccccc2)C)C(=O)N(CC)C1=O

InChI:

InChI=1/C17H21N3O4/c1-3-19-15(22)16(23)20(17(19)24)11-14(21)18-12(2)9-10-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3,(H,18,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6387 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -3.17394	SlogP: 0.93457	Reactive groups: 0

Topological Properties
Globularity: 0.0604576	Sterimol/B1: 2.1511	Sterimol/B2: 3.62401	Sterimol/B3: 3.8681
Sterimol/B4: 7.32355	Sterimol/L: 18.0488

Surface and Volume Properties
Accessible surface: 608.548	Positive charged surface: 365.133	Negative charged surface: 243.415	Volume: 316.125
Hydrophobic surface: 412.932	Hydrophilic surface: 195.616

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.