MMsINC Database Search


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MMsINC code: MMs01971748

Type: Neutral
Formula: C₁₉H₂₃N₃O₆

SMILES:

O1c2c(OC1)cc1N(C=C(C(=O)NCCC(=O)NCCCO)C(=O)c1c2)CC

InChI:

InChI=1/C19H23N3O6/c1-2-22-10-13(19(26)21-6-4-17(24)20-5-3-7-23)18(25)12-8-15-16(9-14(12)22)28-11-27-15/h8-10,23H,2-7,11H2,1H3,(H,20,24)(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4013 kcal/mol

Physical Properties
Molecular Weight: 389.408 g/mol	logS: -2.5568	SlogP: 0.3267	Reactive groups: 1

Topological Properties
Globularity: 0.0112206	Sterimol/B1: 2.04016	Sterimol/B2: 2.2155	Sterimol/B3: 3.41133
Sterimol/B4: 8.68859	Sterimol/L: 21.5805

Surface and Volume Properties
Accessible surface: 675.95	Positive charged surface: 488.478	Negative charged surface: 187.471	Volume: 354.875
Hydrophobic surface: 415.189	Hydrophilic surface: 260.761

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.