MMsINC Database Search


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MMsINC code: MMs01269909

Type: Ionized
Formula: C₁₇H₂₂N₃O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C17H21N3O2/c1-13-12-15(14-4-2-3-5-16(14)19-13)17(21)18-6-7-20-8-10-22-11-9-20/h2-5,12H,6-11H2,1H3,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6257 kcal/mol

Physical Properties
Molecular Weight: 300.382 g/mol	logS: -2.59792	SlogP: 0.18812	Reactive groups: 0

Topological Properties
Globularity: 0.0308958	Sterimol/B1: 2.06785	Sterimol/B2: 3.02181	Sterimol/B3: 3.48544
Sterimol/B4: 8.91508	Sterimol/L: 16.2229

Surface and Volume Properties
Accessible surface: 569.801	Positive charged surface: 417.516	Negative charged surface: 148.474	Volume: 303.875
Hydrophobic surface: 473.04	Hydrophilic surface: 96.761

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01269908
ENAMINE-ZINC02642738