MMsINC Database Search


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MMsINC code: MMs03646170

Type: Neutral
Formula: C₂₁H₂₇N₃O

SMILES:

O(CCCCCC)c1ccc(cc1)-c1c(C)c(nc(N)c1C#N)CC

InChI:

InChI=1/C21H27N3O/c1-4-6-7-8-13-25-17-11-9-16(10-12-17)20-15(3)19(5-2)24-21(23)18(20)14-22/h9-12H,4-8,13H2,1-3H3,(H2,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4472 kcal/mol

Physical Properties
Molecular Weight: 337.467 g/mol	logS: -5.73684	SlogP: 5.03237	Reactive groups: 0

Topological Properties
Globularity: 0.0335179	Sterimol/B1: 2.91598	Sterimol/B2: 4.06532	Sterimol/B3: 4.60152
Sterimol/B4: 6.52265	Sterimol/L: 19.9919

Surface and Volume Properties
Accessible surface: 667.471	Positive charged surface: 464.521	Negative charged surface: 201.53	Volume: 360.25
Hydrophobic surface: 482.869	Hydrophilic surface: 184.602

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.