MMsINC Database Search


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MMsINC code: MMs00035674

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O(C)c1ccc(cc1)-c1cc2c(NC(=O)C3N(CCNC3)C2=O)cc1

InChI:

InChI=1/C19H19N3O3/c1-25-14-5-2-12(3-6-14)13-4-7-16-15(10-13)19(24)22-9-8-20-11-17(22)18(23)21-16/h2-7,10,17,20H,8-9,11H2,1H3,(H,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.958 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.16849	SlogP: 1.7283	Reactive groups: 0

Topological Properties
Globularity: 0.0315189	Sterimol/B1: 2.58139	Sterimol/B2: 3.40106	Sterimol/B3: 3.59853
Sterimol/B4: 7.06141	Sterimol/L: 17.2074

Surface and Volume Properties
Accessible surface: 564.674	Positive charged surface: 379.063	Negative charged surface: 174.521	Volume: 313.625
Hydrophobic surface: 434.16	Hydrophilic surface: 130.514

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.