MMsINC Database Search


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MMsINC code: MMs01199836

Type: Neutral
Formula: C₂₂H₃₁N₃O

SMILES:

O=C(N1CCCCC1)c1c(n(nc1CC(C)C)-c1cc(ccc1)C)CC

InChI:

InChI=1/C22H31N3O/c1-5-20-21(22(26)24-12-7-6-8-13-24)19(14-16(2)3)23-25(20)18-11-9-10-17(4)15-18/h9-11,15-16H,5-8,12-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9666 kcal/mol

Physical Properties
Molecular Weight: 353.51 g/mol	logS: -4.86776	SlogP: 4.56766	Reactive groups: 0

Topological Properties
Globularity: 0.179298	Sterimol/B1: 2.33693	Sterimol/B2: 3.08926	Sterimol/B3: 5.22333
Sterimol/B4: 9.36757	Sterimol/L: 15.6193

Surface and Volume Properties
Accessible surface: 631.04	Positive charged surface: 439.113	Negative charged surface: 191.927	Volume: 378.625
Hydrophobic surface: 549.364	Hydrophilic surface: 81.676

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.