MMsINC Database Search


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MMsINC code: MMs00908531

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O=C1N(c2c(cccc2)C(=NC1)c1ccccc1)CC(=O)NCc1ccccc1

InChI:

InChI=1/C24H21N3O2/c28-22(25-15-18-9-3-1-4-10-18)17-27-21-14-8-7-13-20(21)24(26-16-23(27)29)19-11-5-2-6-12-19/h1-14H,15-17H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.622 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -5.73787	SlogP: 3.4534	Reactive groups: 0

Topological Properties
Globularity: 0.0741833	Sterimol/B1: 2.64844	Sterimol/B2: 4.84713	Sterimol/B3: 5.16872
Sterimol/B4: 5.36136	Sterimol/L: 19.4376

Surface and Volume Properties
Accessible surface: 667.396	Positive charged surface: 392.736	Negative charged surface: 274.661	Volume: 374.625
Hydrophobic surface: 581.222	Hydrophilic surface: 86.174

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

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Ions/Tautomers related molecules: no related molecules available.