MMsINC Database Search


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MMsINC code: MMs01964919

Type: Ionized
Formula: C₁₆H₂₂N₃O+

SMILES:

O=C(N1CC[NH+](CC1)C)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C16H21N3O/c1-11-12(2)17-15-5-4-13(10-14(11)15)16(20)19-8-6-18(3)7-9-19/h4-5,10,17H,6-9H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4139 kcal/mol

Physical Properties
Molecular Weight: 272.372 g/mol	logS: -2.21112	SlogP: 0.75524	Reactive groups: 0

Topological Properties
Globularity: 0.0961876	Sterimol/B1: 2.07938	Sterimol/B2: 3.09901	Sterimol/B3: 4.52183
Sterimol/B4: 6.96556	Sterimol/L: 15.887

Surface and Volume Properties
Accessible surface: 532.136	Positive charged surface: 402.404	Negative charged surface: 125.492	Volume: 285.625
Hydrophobic surface: 425.66	Hydrophilic surface: 106.476

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

search links for this molecule:

Parent related molecule:

MMs01964918
IBS-ZINC06669565