MMsINC Database Search


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MMsINC code: MMs01204048

Type: Neutral
Formula: C₂₁H₂₉N₃O

SMILES:

O=C(N1CCCCC1)c1c(n(nc1C(C)C)-c1ccccc1)C(C)C

InChI:

InChI=1/C21H29N3O/c1-15(2)19-18(21(25)23-13-9-6-10-14-23)20(16(3)4)24(22-19)17-11-7-5-8-12-17/h5,7-8,11-12,15-16H,6,9-10,13-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7433 kcal/mol

Physical Properties
Molecular Weight: 339.483 g/mol	logS: -3.76694	SlogP: 4.7452	Reactive groups: 0

Topological Properties
Globularity: 0.22227	Sterimol/B1: 2.71133	Sterimol/B2: 3.57064	Sterimol/B3: 5.1049
Sterimol/B4: 8.74514	Sterimol/L: 14.8738

Surface and Volume Properties
Accessible surface: 588.735	Positive charged surface: 389.954	Negative charged surface: 198.782	Volume: 359.875
Hydrophobic surface: 497.404	Hydrophilic surface: 91.331

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.