MMsINC Database Search


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MMsINC code: MMs00691771

Type: Neutral
Formula: C₂₂H₁₉N₃O₄

SMILES:

O=C(Nc1ccc(NC(=O)c2cc(ccc2)C)cc1)c1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C22H19N3O4/c1-14-4-3-5-16(12-14)21(26)23-18-8-10-19(11-9-18)24-22(27)17-7-6-15(2)20(13-17)25(28)29/h3-13H,1-2H3,(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.794 kcal/mol

Physical Properties
Molecular Weight: 389.411 g/mol	logS: -6.74948	SlogP: 4.71624	Reactive groups: 0

Topological Properties
Globularity: 0.0185504	Sterimol/B1: 2.3787	Sterimol/B2: 2.41858	Sterimol/B3: 4.89654
Sterimol/B4: 6.45424	Sterimol/L: 21.7143

Surface and Volume Properties
Accessible surface: 667.248	Positive charged surface: 339.161	Negative charged surface: 328.087	Volume: 361.75
Hydrophobic surface: 521.1	Hydrophilic surface: 146.148

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

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.