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MMsINC code: MMs01543275

Type: Neutral
Formula: C₁₇H₂₃N₃O₅

SMILES:

O(C(=O)c1cc([N+](=O)[O-])c(NC)cc1)CC(=O)N1C(CCCC1C)C

InChI:

InChI=1/C17H23N3O5/c1-11-5-4-6-12(2)19(11)16(21)10-25-17(22)13-7-8-14(18-3)15(9-13)20(23)24/h7-9,11-12,18H,4-6,10H2,1-3H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.553 kcal/mol

Physical Properties
Molecular Weight: 349.387 g/mol	logS: -3.82845	SlogP: 2.5828	Reactive groups: 0

Topological Properties
Globularity: 0.0324223	Sterimol/B1: 2.26807	Sterimol/B2: 3.60719	Sterimol/B3: 4.96527
Sterimol/B4: 6.34342	Sterimol/L: 17.7942

Surface and Volume Properties
Accessible surface: 600.349	Positive charged surface: 387.301	Negative charged surface: 213.048	Volume: 324
Hydrophobic surface: 417.664	Hydrophilic surface: 182.685

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.