MMsINC Database Search


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MMsINC code: MMs02035954

Type: Neutral
Formula: C₁₈H₁₉N₃O₅

SMILES:

OC(=O)C(NCCc1ccccc1)CC(=O)Nc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C18H19N3O5/c22-17(20-14-7-4-8-15(11-14)21(25)26)12-16(18(23)24)19-10-9-13-5-2-1-3-6-13/h1-8,11,16,19H,9-10,12H2,(H,20,22)(H,23,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2774 kcal/mol

Physical Properties
Molecular Weight: 357.366 g/mol	logS: -3.85127	SlogP: 2.20887	Reactive groups: 0

Topological Properties
Globularity: 0.0578458	Sterimol/B1: 2.93268	Sterimol/B2: 3.15178	Sterimol/B3: 4.23684
Sterimol/B4: 9.18426	Sterimol/L: 17.9584

Surface and Volume Properties
Accessible surface: 634.508	Positive charged surface: 341.857	Negative charged surface: 292.651	Volume: 327.375
Hydrophobic surface: 422.913	Hydrophilic surface: 211.595

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.