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MMsINC code: MMs01658482

Type: Neutral
Formula: C₁₈H₂₁N₃O₅

SMILES:

O(C(=O)c1c2c([nH]c1)cccc2)CC(=O)N1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C18H21N3O5/c1-2-25-18(24)21-9-7-20(8-10-21)16(22)12-26-17(23)14-11-19-15-6-4-3-5-13(14)15/h3-6,11,19H,2,7-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8503 kcal/mol

Physical Properties
Molecular Weight: 359.382 g/mol	logS: -2.74254	SlogP: 1.6254	Reactive groups: 0

Topological Properties
Globularity: 0.0133082	Sterimol/B1: 2.48484	Sterimol/B2: 3.04292	Sterimol/B3: 3.0722
Sterimol/B4: 7.20109	Sterimol/L: 20.889

Surface and Volume Properties
Accessible surface: 641.667	Positive charged surface: 435.061	Negative charged surface: 200.731	Volume: 333.625
Hydrophobic surface: 464.513	Hydrophilic surface: 177.154

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.