MMsINC Database Search


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MMsINC code: MMs00770249

Type: Neutral
Formula: C₁₉H₂₃N₃O₆

SMILES:

O1c2cc(ccc2OC1)CN1C(=O)C(N2CCN(CC2)C(OCC)=O)CC1=O

InChI:

InChI=1/C19H23N3O6/c1-2-26-19(25)21-7-5-20(6-8-21)14-10-17(23)22(18(14)24)11-13-3-4-15-16(9-13)28-12-27-15/h3-4,9,14H,2,5-8,10-12H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5843 kcal/mol

Physical Properties
Molecular Weight: 389.408 g/mol	logS: -2.31553	SlogP: 1.0833	Reactive groups: 0

Topological Properties
Globularity: 0.0424037	Sterimol/B1: 2.67765	Sterimol/B2: 3.33845	Sterimol/B3: 4.91067
Sterimol/B4: 4.94469	Sterimol/L: 21.2832

Surface and Volume Properties
Accessible surface: 649.163	Positive charged surface: 480.902	Negative charged surface: 168.261	Volume: 353.375
Hydrophobic surface: 468.638	Hydrophilic surface: 180.525

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.