MMsINC Database Search


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MMsINC code: MMs01351531

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

o1c2c(ncnc2N2CCc3cc(OC)c(OC)cc3C2)c2c1cccc2

InChI:

InChI=1/C21H19N3O3/c1-25-17-9-13-7-8-24(11-14(13)10-18(17)26-2)21-20-19(22-12-23-21)15-5-3-4-6-16(15)27-20/h3-6,9-10,12H,7-8,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.785 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -5.83975	SlogP: 4.22227	Reactive groups: 0

Topological Properties
Globularity: 0.0424505	Sterimol/B1: 2.44598	Sterimol/B2: 4.36086	Sterimol/B3: 5.48103
Sterimol/B4: 6.43541	Sterimol/L: 18.0725

Surface and Volume Properties
Accessible surface: 617.515	Positive charged surface: 461.469	Negative charged surface: 150.641	Volume: 336.375
Hydrophobic surface: 519.632	Hydrophilic surface: 97.883

Pharmacophoric Properties
Hydrogen bond donors: 0	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.