MMsINC Database Search


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MMsINC code: MMs02947268

Type: Neutral
Formula: C₂₅H₂₁N₃O₄

SMILES:

O(CC)c1ccccc1-c1nc2c(cccc2)c(c1)C(=O)Nc1cccc([N+](=O)[O-])c1
C

InChI:

InChI=1/C25H21N3O4/c1-3-32-24-14-7-5-10-18(24)22-15-19(17-9-4-6-11-21(17)26-22)25(29)27-20-12-8-13-23(16(20)2)28(30)31/h4-15H,3H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.834 kcal/mol

Physical Properties
Molecular Weight: 427.46 g/mol	logS: -7.66688	SlogP: 5.76942	Reactive groups: 0

Topological Properties
Globularity: 0.0165434	Sterimol/B1: 2.79095	Sterimol/B2: 3.1627	Sterimol/B3: 6.42159
Sterimol/B4: 7.14324	Sterimol/L: 19.0383

Surface and Volume Properties
Accessible surface: 684.139	Positive charged surface: 357.691	Negative charged surface: 315.377	Volume: 399.125
Hydrophobic surface: 550.672	Hydrophilic surface: 133.467

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.