MMsINC Database Search


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MMsINC code: MMs00827237

Type: Neutral
Formula: C₁₉H₂₅N₃O₅

SMILES:

Oc1ccc(N2C(=O)C(N3CCN(CC3)C(OC(C)(C)C)=O)CC2=O)cc1

InChI:

InChI=1/C19H25N3O5/c1-19(2,3)27-18(26)21-10-8-20(9-11-21)15-12-16(24)22(17(15)25)13-4-6-14(23)7-5-13/h4-7,15,23H,8-12H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.977 kcal/mol

Physical Properties
Molecular Weight: 375.425 g/mol	logS: -2.70886	SlogP: 1.5768	Reactive groups: 0

Topological Properties
Globularity: 0.0407771	Sterimol/B1: 2.62272	Sterimol/B2: 2.71475	Sterimol/B3: 4.15414
Sterimol/B4: 6.27389	Sterimol/L: 19.6855

Surface and Volume Properties
Accessible surface: 642.32	Positive charged surface: 438.762	Negative charged surface: 203.558	Volume: 349.875
Hydrophobic surface: 454.754	Hydrophilic surface: 187.566

Pharmacophoric Properties
Hydrogen bond donors: 1	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.