MMsINC Database Search


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MMsINC code: MMs02752029

Type: Neutral
Formula: C₂₀H₁₉N₃O₄

SMILES:

O(C(=O)C1CCCCC1)c1ccc(cc1)-c1[nH]c2c(n1)cc([N+](=O)[O-])cc2

InChI:

InChI=1/C20H19N3O4/c24-20(14-4-2-1-3-5-14)27-16-9-6-13(7-10-16)19-21-17-11-8-15(23(25)26)12-18(17)22-19/h6-12,14H,1-5H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4808 kcal/mol

Physical Properties
Molecular Weight: 365.389 g/mol	logS: -7.48115	SlogP: 4.6238	Reactive groups: 0

Topological Properties
Globularity: 0.0259425	Sterimol/B1: 2.98593	Sterimol/B2: 4.13335	Sterimol/B3: 4.23268
Sterimol/B4: 5.00083	Sterimol/L: 21.3799

Surface and Volume Properties
Accessible surface: 619.553	Positive charged surface: 357.28	Negative charged surface: 262.273	Volume: 335
Hydrophobic surface: 476.734	Hydrophilic surface: 142.819

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.