MMsINC Database Search


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MMsINC code: MMs02054965

Type: Neutral
Formula: C₁₉H₁₉N₃O₅

SMILES:

O(C)c1cc(N2CC(NC(=O)c3cc([N+](=O)[O-])c(cc3)C)CC2=O)ccc1

InChI:

InChI=1/C19H19N3O5/c1-12-6-7-13(8-17(12)22(25)26)19(24)20-14-9-18(23)21(11-14)15-4-3-5-16(10-15)27-2/h3-8,10,14H,9,11H2,1-2H3,(H,20,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.197 kcal/mol

Physical Properties
Molecular Weight: 369.377 g/mol	logS: -4.45329	SlogP: 2.44712	Reactive groups: 0

Topological Properties
Globularity: 0.029932	Sterimol/B1: 2.48839	Sterimol/B2: 2.63941	Sterimol/B3: 4.28036
Sterimol/B4: 5.69452	Sterimol/L: 20.6741

Surface and Volume Properties
Accessible surface: 618.081	Positive charged surface: 354.627	Negative charged surface: 263.454	Volume: 334.625
Hydrophobic surface: 463.453	Hydrophilic surface: 154.628

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.