MMsINC Database Search


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MMsINC code: MMs01680942

Type: Neutral
Formula: C₁₇H₂₃N₃O₄

SMILES:

o1cccc1CNC(=O)CN(C(=O)c1[nH]c(C)c(C(O)C)c1C)C

InChI:

InChI=1/C17H23N3O4/c1-10-15(12(3)21)11(2)19-16(10)17(23)20(4)9-14(22)18-8-13-6-5-7-24-13/h5-7,12,19,21H,8-9H2,1-4H3,(H,18,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1125 kcal/mol

Physical Properties
Molecular Weight: 333.388 g/mol	logS: -2.28529	SlogP: 2.02814	Reactive groups: 0

Topological Properties
Globularity: 0.0456418	Sterimol/B1: 1.969	Sterimol/B2: 2.88921	Sterimol/B3: 4.4609
Sterimol/B4: 7.15165	Sterimol/L: 19.0988

Surface and Volume Properties
Accessible surface: 615.692	Positive charged surface: 395.854	Negative charged surface: 219.838	Volume: 325.625
Hydrophobic surface: 431.619	Hydrophilic surface: 184.073

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.