MMsINC Database Search


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MMsINC code: MMs00889623

Type: Neutral
Formula: C₁₉H₂₇N₃O₃

SMILES:

o1c2c(nc1N1CC(CCC1)C(=O)NCCCOC(C)C)cccc2

InChI:

InChI=1/C19H27N3O3/c1-14(2)24-12-6-10-20-18(23)15-7-5-11-22(13-15)19-21-16-8-3-4-9-17(16)25-19/h3-4,8-9,14-15H,5-7,10-13H2,1-2H3,(H,20,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.697 kcal/mol

Physical Properties
Molecular Weight: 345.443 g/mol	logS: -4.0243	SlogP: 2.9755	Reactive groups: 0

Topological Properties
Globularity: 0.0324276	Sterimol/B1: 2.29859	Sterimol/B2: 4.68616	Sterimol/B3: 4.98318
Sterimol/B4: 7.85714	Sterimol/L: 18.9812

Surface and Volume Properties
Accessible surface: 669.208	Positive charged surface: 489.201	Negative charged surface: 180.007	Volume: 348.75
Hydrophobic surface: 535.374	Hydrophilic surface: 133.834

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.