MMsINC Database Search


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MMsINC code: MMs00651262

Type: Neutral
Formula: C₂₄H₁₉N₃O₄

SMILES:

O(C)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1cc([N+](=O)[O-])ccc
1C

InChI:

InChI=1/C24H19N3O4/c1-15-10-11-17(27(29)30)13-22(15)26-24(28)20-14-23(16-6-5-7-18(12-16)31-2)25-21-9-4-3-8-19(20)21/h3-14H,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.928 kcal/mol

Physical Properties
Molecular Weight: 413.433 g/mol	logS: -7.33967	SlogP: 5.37932	Reactive groups: 0

Topological Properties
Globularity: 0.0237196	Sterimol/B1: 2.13731	Sterimol/B2: 2.24934	Sterimol/B3: 4.74378
Sterimol/B4: 10.8833	Sterimol/L: 19.8506

Surface and Volume Properties
Accessible surface: 674.205	Positive charged surface: 357.993	Negative charged surface: 306.515	Volume: 382.25
Hydrophobic surface: 544.528	Hydrophilic surface: 129.677

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.