MMsINC Database Search


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MMsINC code: MMs01788100

Type: Neutral
Formula: C₂₄H₂₃N₃O₄

SMILES:

O1CCN(CC1)C(=O)c1nc(c2[nH]c3c(c2c1)cccc3)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C24H23N3O4/c1-29-20-8-7-15(13-21(20)30-2)22-23-17(16-5-3-4-6-18(16)25-23)14-19(26-22)24(28)27-9-11-31-12-10-27/h3-8,13-14,25H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.523 kcal/mol

Physical Properties
Molecular Weight: 417.465 g/mol	logS: -5.2438	SlogP: 3.8727	Reactive groups: 0

Topological Properties
Globularity: 0.0969525	Sterimol/B1: 2.54042	Sterimol/B2: 2.86516	Sterimol/B3: 5.33571
Sterimol/B4: 12.1975	Sterimol/L: 16.0557

Surface and Volume Properties
Accessible surface: 671.18	Positive charged surface: 470.898	Negative charged surface: 185.586	Volume: 391.125
Hydrophobic surface: 583.844	Hydrophilic surface: 87.336

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.