MMsINC Database Search


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MMsINC code: MMs01376705

Type: Tautomer
Formula: C₁₉H₂₅N₃O₃

SMILES:

o1cccc1C(N1CCCCC1)CNC(=O)c1cccnc1OCC

InChI:

InChI=1/C19H25N3O3/c1-2-24-19-15(8-6-10-20-19)18(23)21-14-16(17-9-7-13-25-17)22-11-4-3-5-12-22/h6-10,13,16H,2-5,11-12,14H2,1H3,(H,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5448 kcal/mol

Physical Properties
Molecular Weight: 343.427 g/mol	logS: -3.13323	SlogP: 3.1258	Reactive groups: 0

Topological Properties
Globularity: 0.10461	Sterimol/B1: 3.08473	Sterimol/B2: 3.3732	Sterimol/B3: 5.20867
Sterimol/B4: 7.69209	Sterimol/L: 15.3118

Surface and Volume Properties
Accessible surface: 628.762	Positive charged surface: 456.807	Negative charged surface: 171.954	Volume: 341.125
Hydrophobic surface: 556.593	Hydrophilic surface: 72.169

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

search links for this molecule:

Parent related molecule:

MMs01376704
ENAMINE-ZINC03331046