MMsINC Database Search


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MMsINC code: MMs01655337

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)N(Cc1ccccc1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3587 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -5.58412	SlogP: 4.564	Reactive groups: 0

Topological Properties
Globularity: 0.0753715	Sterimol/B1: 2.42561	Sterimol/B2: 3.50737	Sterimol/B3: 3.54112
Sterimol/B4: 11.6377	Sterimol/L: 16.5181

Surface and Volume Properties
Accessible surface: 640.349	Positive charged surface: 370.851	Negative charged surface: 269.498	Volume: 378.125
Hydrophobic surface: 550.799	Hydrophilic surface: 89.55

Pharmacophoric Properties
Hydrogen bond donors: 0	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.