MMsINC Database Search


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MMsINC code: MMs00149324

Type: Neutral
Formula: C₂₀H₂₂N₄O₃

SMILES:

O(C)c1ccccc1N1C(=O)C(N2CCN(CC2)c2ncccc2)CC1=O

InChI:

InChI=1/C20H22N4O3/c1-27-17-7-3-2-6-15(17)24-19(25)14-16(20(24)26)22-10-12-23(13-11-22)18-8-4-5-9-21-18/h2-9,16H,10-14H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.879 kcal/mol

Physical Properties
Molecular Weight: 366.421 g/mol	logS: -2.77103	SlogP: 1.5443	Reactive groups: 0

Topological Properties
Globularity: 0.0767537	Sterimol/B1: 1.969	Sterimol/B2: 3.53285	Sterimol/B3: 4.05252
Sterimol/B4: 8.06978	Sterimol/L: 17.2716

Surface and Volume Properties
Accessible surface: 607.34	Positive charged surface: 421.883	Negative charged surface: 185.457	Volume: 346.25
Hydrophobic surface: 520.56	Hydrophilic surface: 86.78

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.