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MMsINC code: MMs01195912

Type: Neutral
Formula: C₁₉H₂₄N₂O₅

SMILES:

O1CC(N(C(=O)c2ccccc2C)C12CCN(CC2)C(=O)CC)C(O)=O

InChI:

InChI=1/C19H24N2O5/c1-3-16(22)20-10-8-19(9-11-20)21(15(12-26-19)18(24)25)17(23)14-7-5-4-6-13(14)2/h4-7,15H,3,8-12H2,1-2H3,(H,24,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.781 kcal/mol

Physical Properties
Molecular Weight: 360.41 g/mol	logS: -3.07031	SlogP: 1.64932	Reactive groups: 0

Topological Properties
Globularity: 0.153237	Sterimol/B1: 3.53929	Sterimol/B2: 3.70211	Sterimol/B3: 4.19883
Sterimol/B4: 7.03052	Sterimol/L: 14.7224

Surface and Volume Properties
Accessible surface: 557.434	Positive charged surface: 383.51	Negative charged surface: 173.924	Volume: 331
Hydrophobic surface: 434.949	Hydrophilic surface: 122.485

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01195913
COMGENEX-ZINC06727715