MMsINC Database Search


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MMsINC code: MMs00411879

Type: Neutral
Formula: C₂₃H₂₃N₃O₃

SMILES:

O=C1N(CCCC2=Nc3c(cccc3)C(=O)N2CC(C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C23H23N3O3/c1-15(2)14-26-20(24-19-11-6-5-10-18(19)23(26)29)12-7-13-25-21(27)16-8-3-4-9-17(16)22(25)28/h3-6,8-11,15H,7,12-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2849 kcal/mol

Physical Properties
Molecular Weight: 389.455 g/mol	logS: -5.24409	SlogP: 3.9048	Reactive groups: 0

Topological Properties
Globularity: 0.0678462	Sterimol/B1: 2.04373	Sterimol/B2: 4.01955	Sterimol/B3: 4.31992
Sterimol/B4: 10.986	Sterimol/L: 16.8053

Surface and Volume Properties
Accessible surface: 664.564	Positive charged surface: 405.8	Negative charged surface: 258.764	Volume: 378.75
Hydrophobic surface: 519.803	Hydrophilic surface: 144.761

Pharmacophoric Properties
Hydrogen bond donors: 0	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.