MMsINC Database Search


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MMsINC code: MMs00681275

Type: Neutral
Formula: C₂₃H₁₉N₃O₄

SMILES:

O(C)c1cc(ccc1OC)-c1[nH]c(nc1-c1ccccc1)-c1cc([N+](=O)[O-])ccc
1

InChI:

InChI=1/C23H19N3O4/c1-29-19-12-11-16(14-20(19)30-2)22-21(15-7-4-3-5-8-15)24-23(25-22)17-9-6-10-18(13-17)26(27)28/h3-14H,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.107 kcal/mol

Physical Properties
Molecular Weight: 401.422 g/mol	logS: -8.35611	SlogP: 5.3361	Reactive groups: 0

Topological Properties
Globularity: 0.0658142	Sterimol/B1: 2.51259	Sterimol/B2: 5.29537	Sterimol/B3: 5.40997
Sterimol/B4: 8.04267	Sterimol/L: 18.808

Surface and Volume Properties
Accessible surface: 673.808	Positive charged surface: 405.944	Negative charged surface: 267.863	Volume: 374.125
Hydrophobic surface: 554.367	Hydrophilic surface: 119.441

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.