MMsINC Database Search


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MMsINC code: MMs01521819

Type: Neutral
Formula: C₁₉H₂₂N₄O₃

SMILES:

O(C)c1ccc(OC)cc1\C=C\C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C19H22N4O3/c1-25-16-5-6-17(26-2)15(14-16)4-7-18(24)22-10-12-23(13-11-22)19-20-8-3-9-21-19/h3-9,14H,10-13H2,1-2H3/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.161 kcal/mol

Physical Properties
Molecular Weight: 354.41 g/mol	logS: -3.40679	SlogP: 1.8558	Reactive groups: 0

Topological Properties
Globularity: 0.0298572	Sterimol/B1: 2.5251	Sterimol/B2: 3.26153	Sterimol/B3: 3.66068
Sterimol/B4: 9.19395	Sterimol/L: 18.0232

Surface and Volume Properties
Accessible surface: 643.882	Positive charged surface: 507.1	Negative charged surface: 136.782	Volume: 342.25
Hydrophobic surface: 562.451	Hydrophilic surface: 81.431

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.