MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01764171

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1cccnc1)c1ccccc1C)cc(cc2)C

InChI:

InChI=1/C24H21N3O2/c1-16-9-10-21-19(12-16)13-20(23(28)26-21)15-27(22-8-4-3-6-17(22)2)24(29)18-7-5-11-25-14-18/h3-14H,15H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.792 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -5.25937	SlogP: 4.38094	Reactive groups: 0

Topological Properties
Globularity: 0.12933	Sterimol/B1: 3.86361	Sterimol/B2: 4.10657	Sterimol/B3: 4.56987
Sterimol/B4: 5.97768	Sterimol/L: 15.9397

Surface and Volume Properties
Accessible surface: 607.402	Positive charged surface: 392.323	Negative charged surface: 215.079	Volume: 372.625
Hydrophobic surface: 519.336	Hydrophilic surface: 88.066

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.