MMsINC Database Search


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MMsINC code: MMs01766287

Type: Neutral
Formula: C₂₄H₂₁N₃O₃

SMILES:

O(CC)c1ccc(N(C(=O)c2ccncc2)CC2=Cc3c(NC2=O)cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.431 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -5.00257	SlogP: 4.1628	Reactive groups: 0

Topological Properties
Globularity: 0.101367	Sterimol/B1: 2.39185	Sterimol/B2: 3.07795	Sterimol/B3: 4.89128
Sterimol/B4: 10.6195	Sterimol/L: 16.9081

Surface and Volume Properties
Accessible surface: 656.524	Positive charged surface: 436.285	Negative charged surface: 220.238	Volume: 380.625
Hydrophobic surface: 532.555	Hydrophilic surface: 123.969

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.