MMsINC Database Search


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MMsINC code: MMs02279878

Type: Neutral
Formula: C₁₉H₂₃N₃O₅

SMILES:

Oc1c2c(C(=O)C=C(N3CCN(CC3)CC(=O)NC(C)C)C2=O)c(O)cc1

InChI:

InChI=1/C19H23N3O5/c1-11(2)20-16(26)10-21-5-7-22(8-6-21)12-9-15(25)17-13(23)3-4-14(24)18(17)19(12)27/h3-4,9,11,23-24H,5-8,10H2,1-2H3,(H,20,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.038 kcal/mol

Physical Properties
Molecular Weight: 373.409 g/mol	logS: -2.76262	SlogP: 0.5029	Reactive groups: 1

Topological Properties
Globularity: 0.0765789	Sterimol/B1: 3.46453	Sterimol/B2: 3.92579	Sterimol/B3: 3.96056
Sterimol/B4: 6.00747	Sterimol/L: 18.012

Surface and Volume Properties
Accessible surface: 619.491	Positive charged surface: 449.381	Negative charged surface: 170.11	Volume: 344.625
Hydrophobic surface: 392.668	Hydrophilic surface: 226.823

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

MMs02279879
NCID-ZINC01636562