MMsINC Database Search


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MMsINC code: MMs00915674

Type: Neutral
Formula: C₁₉H₂₇N₃O₃

SMILES:

OC(=O)c1n(c2c(cccc2)c1CC(=O)NCCCN(CC)CC)C

InChI:

InChI=1/C19H27N3O3/c1-4-22(5-2)12-8-11-20-17(23)13-15-14-9-6-7-10-16(14)21(3)18(15)19(24)25/h6-7,9-10H,4-5,8,11-13H2,1-3H3,(H,20,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5334 kcal/mol

Physical Properties
Molecular Weight: 345.443 g/mol	logS: -2.65279	SlogP: 2.62627	Reactive groups: 0

Topological Properties
Globularity: 0.0457749	Sterimol/B1: 2.40433	Sterimol/B2: 3.46735	Sterimol/B3: 4.64654
Sterimol/B4: 8.01945	Sterimol/L: 17.7826

Surface and Volume Properties
Accessible surface: 651.505	Positive charged surface: 470.509	Negative charged surface: 177.351	Volume: 352.125
Hydrophobic surface: 486.375	Hydrophilic surface: 165.13

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.