MMsINC Database Search


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MMsINC code: MMs01203589

Type: Neutral
Formula: C₂₂H₃₁N₃O

SMILES:

O=C(N1CCCCC1)c1c(n(nc1CCC)-c1ccccc1C)CCC

InChI:

InChI=1/C22H31N3O/c1-4-11-18-21(22(26)24-15-9-6-10-16-24)20(12-5-2)25(23-18)19-14-8-7-13-17(19)3/h7-8,13-14H,4-6,9-12,15-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8131 kcal/mol

Physical Properties
Molecular Weight: 353.51 g/mol	logS: -4.55431	SlogP: 4.71176	Reactive groups: 0

Topological Properties
Globularity: 0.196757	Sterimol/B1: 2.12984	Sterimol/B2: 3.98139	Sterimol/B3: 5.52115
Sterimol/B4: 9.67104	Sterimol/L: 15.4494

Surface and Volume Properties
Accessible surface: 636.761	Positive charged surface: 443.679	Negative charged surface: 193.082	Volume: 379
Hydrophobic surface: 563.469	Hydrophilic surface: 73.292

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.