MMsINC Database Search


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MMsINC code: MMs02903210

Type: Neutral
Formula: C₁₇H₂₄N₂O₅

SMILES:

O(C(=O)C(NC(=O)c1ccc(N)cc1)CCCC(OCC)=O)CC

InChI:

InChI=1/C17H24N2O5/c1-3-23-15(20)7-5-6-14(17(22)24-4-2)19-16(21)12-8-10-13(18)11-9-12/h8-11,14H,3-7,18H2,1-2H3,(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.45 kcal/mol

Physical Properties
Molecular Weight: 336.388 g/mol	logS: -3.00811	SlogP: 1.6637	Reactive groups: 1

Topological Properties
Globularity: 0.06236	Sterimol/B1: 3.30539	Sterimol/B2: 3.82125	Sterimol/B3: 4.42051
Sterimol/B4: 11.0349	Sterimol/L: 16.3714

Surface and Volume Properties
Accessible surface: 660.896	Positive charged surface: 449.58	Negative charged surface: 211.316	Volume: 328
Hydrophobic surface: 454.208	Hydrophilic surface: 206.688

Pharmacophoric Properties
Hydrogen bond donors: 2	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.