MMsINC Database Search


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MMsINC code: MMs01791695

Type: Neutral
Formula: C₂₃H₁₉N₃O₄

SMILES:

O1CCN(CC1)C(=O)c1nc(c2[nH]c3c(c2c1)cccc3)-c1cc2OCOc2cc1

InChI:

InChI=1/C23H19N3O4/c27-23(26-7-9-28-10-8-26)18-12-16-15-3-1-2-4-17(15)24-22(16)21(25-18)14-5-6-19-20(11-14)30-13-29-19/h1-6,11-12,24H,7-10,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.863 kcal/mol

Physical Properties
Molecular Weight: 401.422 g/mol	logS: -5.09814	SlogP: 3.5842	Reactive groups: 0

Topological Properties
Globularity: 0.0589109	Sterimol/B1: 3.09118	Sterimol/B2: 3.21846	Sterimol/B3: 3.67071
Sterimol/B4: 10.4676	Sterimol/L: 15.9454

Surface and Volume Properties
Accessible surface: 633.258	Positive charged surface: 409.696	Negative charged surface: 209.388	Volume: 364.5
Hydrophobic surface: 511.326	Hydrophilic surface: 121.932

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.