MMsINC Database Search


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MMsINC code: MMs01980819

Type: Neutral
Formula: C₂₄H₂₁N₃O₃

SMILES:

O1c2c(N(CC1=O)CC(=O)Nc1cc3c4c(n(c3cc1)CC)cccc4)cccc2

InChI:

InChI=1/C24H21N3O3/c1-2-27-19-8-4-3-7-17(19)18-13-16(11-12-20(18)27)25-23(28)14-26-15-24(29)30-22-10-6-5-9-21(22)26/h3-13H,2,14-15H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.921 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -6.57326	SlogP: 4.4449	Reactive groups: 0

Topological Properties
Globularity: 0.0297403	Sterimol/B1: 3.17099	Sterimol/B2: 3.22812	Sterimol/B3: 4.2781
Sterimol/B4: 7.81688	Sterimol/L: 19.2597

Surface and Volume Properties
Accessible surface: 669.068	Positive charged surface: 383.179	Negative charged surface: 273.908	Volume: 380.375
Hydrophobic surface: 531.51	Hydrophilic surface: 137.558

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.