MMsINC Database Search


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MMsINC code: MMs00251518

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1517 kcal/mol

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

Topological Properties
Globularity: 0.0668971	Sterimol/B1: 2.19964	Sterimol/B2: 2.5445	Sterimol/B3: 5.14378
Sterimol/B4: 7.58113	Sterimol/L: 17.1575

Surface and Volume Properties
Accessible surface: 598.788	Positive charged surface: 445.719	Negative charged surface: 153.069	Volume: 333.25
Hydrophobic surface: 485.218	Hydrophilic surface: 113.57

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.