MMsINC Database Search


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MMsINC code: MMs03955566

Type: Ionized
Formula: C₁₆H₂₂N₃O+

SMILES:

O1CC[NH+](CC1)Cc1cn[nH]c1-c1cc(C)c(cc1)C

InChI:

InChI=1/C16H21N3O/c1-12-3-4-14(9-13(12)2)16-15(10-17-18-16)11-19-5-7-20-8-6-19/h3-4,9-10H,5-8,11H2,1-2H3,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8341 kcal/mol

Physical Properties
Molecular Weight: 272.372 g/mol	logS: -3.30248	SlogP: 1.37504	Reactive groups: 0

Topological Properties
Globularity: 0.283103	Sterimol/B1: 3.35885	Sterimol/B2: 4.35583	Sterimol/B3: 5.17332
Sterimol/B4: 7.0594	Sterimol/L: 11.713

Surface and Volume Properties
Accessible surface: 506.731	Positive charged surface: 388.287	Negative charged surface: 118.444	Volume: 284.125
Hydrophobic surface: 418.106	Hydrophilic surface: 88.625

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs03955565
VITASM-ZINC04678786