MMsINC Database Search


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MMsINC code: MMs01932365

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

o1c2c(nc(nc2N2CCC(CC2)C(O)=O)CC)c2c1cccc2

InChI:

InChI=1/C18H19N3O3/c1-2-14-19-15-12-5-3-4-6-13(12)24-16(15)17(20-14)21-9-7-11(8-10-21)18(22)23/h3-6,11H,2,7-10H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0011 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -4.28598	SlogP: 3.23937	Reactive groups: 0

Topological Properties
Globularity: 0.04294	Sterimol/B1: 2.54438	Sterimol/B2: 2.5482	Sterimol/B3: 3.71093
Sterimol/B4: 10.4095	Sterimol/L: 15.9085

Surface and Volume Properties
Accessible surface: 579.435	Positive charged surface: 395.487	Negative charged surface: 177.979	Volume: 305.25
Hydrophobic surface: 418.51	Hydrophilic surface: 160.925

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01932366
IBS-ZINC05218648