MMsINC Database Search


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MMsINC code: MMs02766784

Type: Neutral
Formula: C₁₈H₂₁N₃O₅

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)COc1ccc(cc1)C(CCC)C

InChI:

InChI=1/C18H21N3O5/c1-3-4-13(2)14-5-7-15(8-6-14)25-12-17(22)20-19-11-16-9-10-18(26-16)21(23)24/h5-11,13H,3-4,12H2,1-2H3,(H,20,22)/b19-11+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.898 kcal/mol

Physical Properties
Molecular Weight: 359.382 g/mol	logS: -7.00283	SlogP: 3.6205	Reactive groups: 0

Topological Properties
Globularity: 0.0237999	Sterimol/B1: 2.49388	Sterimol/B2: 2.69612	Sterimol/B3: 5.52481
Sterimol/B4: 6.14224	Sterimol/L: 23.3061

Surface and Volume Properties
Accessible surface: 674.066	Positive charged surface: 388.472	Negative charged surface: 285.594	Volume: 337.875
Hydrophobic surface: 418.887	Hydrophilic surface: 255.179

Pharmacophoric Properties
Hydrogen bond donors: 1	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.