MMsINC Database Search


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MMsINC code: MMs00873767

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O(C(=O)c1c(Nc2ccccc2)c2c(nc1Nc1ccccc1)cccc2)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.387 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -6.23426	SlogP: 5.8987	Reactive groups: 0

Topological Properties
Globularity: 0.163458	Sterimol/B1: 2.35392	Sterimol/B2: 2.49856	Sterimol/B3: 6.36443
Sterimol/B4: 11.8519	Sterimol/L: 16.551

Surface and Volume Properties
Accessible surface: 671.261	Positive charged surface: 395.081	Negative charged surface: 273.578	Volume: 376.875
Hydrophobic surface: 586.643	Hydrophilic surface: 84.618

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.