MMsINC Database Search


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MMsINC code: MMs00686268

Type: Neutral
Formula: C₂₄H₁₉N₃O₄

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1cc([N+](=O)[O-])cc
c1

InChI:

InChI=1/C24H19N3O4/c1-2-31-19-12-10-16(11-13-19)23-15-21(20-8-3-4-9-22(20)26-23)24(28)25-17-6-5-7-18(14-17)27(29)30/h3-15H,2H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.69 kcal/mol

Physical Properties
Molecular Weight: 413.433 g/mol	logS: -7.50641	SlogP: 5.461	Reactive groups: 0

Topological Properties
Globularity: 0.017775	Sterimol/B1: 3.31086	Sterimol/B2: 3.42633	Sterimol/B3: 3.7835
Sterimol/B4: 10.4058	Sterimol/L: 19.5842

Surface and Volume Properties
Accessible surface: 695.489	Positive charged surface: 354.995	Negative charged surface: 329.162	Volume: 382.125
Hydrophobic surface: 534.979	Hydrophilic surface: 160.51

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.