MMsINC Database Search


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MMsINC code: MMs00263668

Type: Neutral
Formula: C₂₁H₃₀N₂O

SMILES:

O=C(Nc1c2c(nc(CCCC)c1CCC)cccc2)CCCC

InChI:

InChI=1/C21H30N2O/c1-4-7-13-18-16(11-6-3)21(23-20(24)15-8-5-2)17-12-9-10-14-19(17)22-18/h9-10,12,14H,4-8,11,13,15H2,1-3H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.875 kcal/mol

Physical Properties
Molecular Weight: 326.484 g/mol	logS: -6.15159	SlogP: 5.65854	Reactive groups: 0

Topological Properties
Globularity: 0.0694681	Sterimol/B1: 2.32556	Sterimol/B2: 2.37596	Sterimol/B3: 4.47335
Sterimol/B4: 10.4514	Sterimol/L: 16.6304

Surface and Volume Properties
Accessible surface: 640.019	Positive charged surface: 439.874	Negative charged surface: 194.931	Volume: 353.375
Hydrophobic surface: 532.231	Hydrophilic surface: 107.788

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.