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MMsINC code: MMs01904190

Type: Neutral
Formula: C₂₁H₂₉N₃O

SMILES:

O=C(N1CCc2[nH]c3c(cc(cc3)C)c2C1)CN1CCCCC1CC

InChI:

InChI=1/C21H29N3O/c1-3-16-6-4-5-10-23(16)14-21(25)24-11-9-20-18(13-24)17-12-15(2)7-8-19(17)22-20/h7-8,12,16,22H,3-6,9-11,13-14H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2234 kcal/mol

Physical Properties
Molecular Weight: 339.483 g/mol	logS: -3.70665	SlogP: 3.89189	Reactive groups: 0

Topological Properties
Globularity: 0.0636597	Sterimol/B1: 2.60139	Sterimol/B2: 3.13961	Sterimol/B3: 4.52374
Sterimol/B4: 6.51295	Sterimol/L: 17.4949

Surface and Volume Properties
Accessible surface: 624.295	Positive charged surface: 460.62	Negative charged surface: 158.807	Volume: 357.5
Hydrophobic surface: 542.918	Hydrophilic surface: 81.377

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01904191
IBS-ZINC04871641