MMsINC Database Search


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MMsINC code: MMs00909143

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O1CCN(c2c1cccc2)CC(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C19H22N4O2/c24-19(15-23-13-14-25-17-6-2-1-5-16(17)23)22-11-9-21(10-12-22)18-7-3-4-8-20-18/h1-8H,9-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=205.773 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -2.5018	SlogP: 1.6292	Reactive groups: 0

Topological Properties
Globularity: 0.0714664	Sterimol/B1: 2.4632	Sterimol/B2: 3.81872	Sterimol/B3: 4.02403
Sterimol/B4: 7.01551	Sterimol/L: 17.6995

Surface and Volume Properties
Accessible surface: 588.413	Positive charged surface: 436.706	Negative charged surface: 151.707	Volume: 327.125
Hydrophobic surface: 523.204	Hydrophilic surface: 65.209

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.