MMsINC Database Search


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MMsINC code: MMs00239692

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O(c1ccc(Nc2ncccc2C(=O)N2CCCC2)cc1)c1ccccc1

InChI:

InChI=1/C22H21N3O2/c26-22(25-15-4-5-16-25)20-9-6-14-23-21(20)24-17-10-12-19(13-11-17)27-18-7-2-1-3-8-18/h1-3,6-14H,4-5,15-16H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.055 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -4.43355	SlogP: 4.8535	Reactive groups: 0

Topological Properties
Globularity: 0.0914953	Sterimol/B1: 2.33673	Sterimol/B2: 3.23983	Sterimol/B3: 5.80435
Sterimol/B4: 6.74279	Sterimol/L: 18.6216

Surface and Volume Properties
Accessible surface: 650.412	Positive charged surface: 426.902	Negative charged surface: 223.51	Volume: 354.625
Hydrophobic surface: 604.633	Hydrophilic surface: 45.779

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.