MMsINC Database Search


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MMsINC code: MMs00964150

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O(C)c1ccc(Nc2nc3c(cccc3)c(c2)C(=O)NCc2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.258 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -5.86941	SlogP: 5.1834	Reactive groups: 0

Topological Properties
Globularity: 0.0350724	Sterimol/B1: 3.17956	Sterimol/B2: 3.45562	Sterimol/B3: 3.97682
Sterimol/B4: 10.0586	Sterimol/L: 18.876

Surface and Volume Properties
Accessible surface: 686.379	Positive charged surface: 424.036	Negative charged surface: 256.512	Volume: 375
Hydrophobic surface: 599.338	Hydrophilic surface: 87.041

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

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Ions/Tautomers related molecules: no related molecules available.