MMsINC Database Search


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MMsINC code: MMs00288017

Type: Neutral
Formula: C₂₁H₃₀N₂O

SMILES:

O=C(Nc1c2c(nc(CCC)c1CC)cccc2)CCCCCC

InChI:

InChI=1/C21H30N2O/c1-4-7-8-9-15-20(24)23-21-16(6-3)18(12-5-2)22-19-14-11-10-13-17(19)21/h10-11,13-14H,4-9,12,15H2,1-3H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.065 kcal/mol

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

Topological Properties
Globularity: 0.0358808	Sterimol/B1: 3.00498	Sterimol/B2: 3.52439	Sterimol/B3: 5.29321
Sterimol/B4: 7.70928	Sterimol/L: 17.9298

Surface and Volume Properties
Accessible surface: 639.353	Positive charged surface: 450.276	Negative charged surface: 183.796	Volume: 354.125
Hydrophobic surface: 542.912	Hydrophilic surface: 96.441

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.