MMsINC Database Search


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MMsINC code: MMs03371112

Type: Neutral
Formula: C₁₈H₁₉N₃O₅

SMILES:

O(C(=O)CC(NC(=O)Nc1ccc(cc1)C)c1cc([N+](=O)[O-])ccc1)C

InChI:

InChI=1/C18H19N3O5/c1-12-6-8-14(9-7-12)19-18(23)20-16(11-17(22)26-2)13-4-3-5-15(10-13)21(24)25/h3-10,16H,11H2,1-2H3,(H2,19,20,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5375 kcal/mol

Physical Properties
Molecular Weight: 357.366 g/mol	logS: -4.75033	SlogP: 3.42462	Reactive groups: 1

Topological Properties
Globularity: 0.129043	Sterimol/B1: 3.92875	Sterimol/B2: 4.9656	Sterimol/B3: 6.50651
Sterimol/B4: 7.77515	Sterimol/L: 14.6321

Surface and Volume Properties
Accessible surface: 632.401	Positive charged surface: 367.132	Negative charged surface: 265.268	Volume: 327.375
Hydrophobic surface: 472.84	Hydrophilic surface: 159.561

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