MMsINC Database Search


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MMsINC code: MMs00251517

Type: Neutral
Formula: C₁₉H₂₂N₂O₅

SMILES:

O1CCCC1CN(CC1=Cc2c(NC1=O)cc1OCCOc1c2)C(=O)C

InChI:

InChI=1/C19H22N2O5/c1-12(22)21(11-15-3-2-4-24-15)10-14-7-13-8-17-18(26-6-5-25-17)9-16(13)20-19(14)23/h7-9,15H,2-6,10-11H2,1H3,(H,20,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7034 kcal/mol

Physical Properties
Molecular Weight: 358.394 g/mol	logS: -3.24334	SlogP: 1.8208	Reactive groups: 0

Topological Properties
Globularity: 0.0551363	Sterimol/B1: 2.09404	Sterimol/B2: 3.11543	Sterimol/B3: 5.17688
Sterimol/B4: 6.46885	Sterimol/L: 17.7895

Surface and Volume Properties
Accessible surface: 596.433	Positive charged surface: 442.66	Negative charged surface: 153.772	Volume: 333.375
Hydrophobic surface: 486.171	Hydrophilic surface: 110.262

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.