MMsINC Database Search


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MMsINC code: MMs02800352

Type: Neutral
Formula: C₁₉H₂₂N₂O₅

SMILES:

O1CCCC1CN(CC1=Cc2c(NC1=O)cc1OCOc1c2)C(=O)CC

InChI:

InChI=1/C19H22N2O5/c1-2-18(22)21(10-14-4-3-5-24-14)9-13-6-12-7-16-17(26-11-25-16)8-15(12)20-19(13)23/h6-8,14H,2-5,9-11H2,1H3,(H,20,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6228 kcal/mol

Physical Properties
Molecular Weight: 358.394 g/mol	logS: -3.15061	SlogP: 2.1684	Reactive groups: 0

Topological Properties
Globularity: 0.0772988	Sterimol/B1: 2.05991	Sterimol/B2: 2.45779	Sterimol/B3: 4.75042
Sterimol/B4: 9.38251	Sterimol/L: 16.24

Surface and Volume Properties
Accessible surface: 603.018	Positive charged surface: 445.249	Negative charged surface: 157.769	Volume: 332.75
Hydrophobic surface: 443.889	Hydrophilic surface: 159.129

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.