MMsINC Database Search


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MMsINC code: MMs03151891

Type: Neutral
Formula: C₁₉H₂₃N₃O₃

SMILES:

O(CCCOc1ccc(cc1)\C=N\NC(=O)N)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H23N3O3/c1-14-4-7-18(12-15(14)2)25-11-3-10-24-17-8-5-16(6-9-17)13-21-22-19(20)23/h4-9,12-13H,3,10-11H2,1-2H3,(H3,20,22,23)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9597 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -4.76217	SlogP: 3.15354	Reactive groups: 0

Topological Properties
Globularity: 0.00480587	Sterimol/B1: 2.37814	Sterimol/B2: 2.51229	Sterimol/B3: 3.25587
Sterimol/B4: 7.5901	Sterimol/L: 21.9585

Surface and Volume Properties
Accessible surface: 668.982	Positive charged surface: 429.961	Negative charged surface: 239.021	Volume: 340.25
Hydrophobic surface: 491.91	Hydrophilic surface: 177.072

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