MMsINC Database Search


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MMsINC code: MMs01309345

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O=C(Cn1c2c(nc1C(NC(=O)c1ccccc1)C)cccc2)c1ccccc1

InChI:

InChI=1/C24H21N3O2/c1-17(25-24(29)19-12-6-3-7-13-19)23-26-20-14-8-9-15-21(20)27(23)16-22(28)18-10-4-2-5-11-18/h2-15,17H,16H2,1H3,(H,25,29)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8913 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -5.8709	SlogP: 4.7721	Reactive groups: 0

Topological Properties
Globularity: 0.0844306	Sterimol/B1: 2.06739	Sterimol/B2: 5.14242	Sterimol/B3: 6.13415
Sterimol/B4: 8.41743	Sterimol/L: 17.4548

Surface and Volume Properties
Accessible surface: 677.495	Positive charged surface: 360.952	Negative charged surface: 316.544	Volume: 376.5
Hydrophobic surface: 589.584	Hydrophilic surface: 87.911

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.