MMsINC Database Search


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MMsINC code: MMs00261823

Type: Ionized
Formula: C₁₇H₂₂NO+

SMILES:

O(C)c1ccc(cc1C)C[NH2+]CCc1ccccc1

InChI:

InChI=1/C17H21NO/c1-14-12-16(8-9-17(14)19-2)13-18-11-10-15-6-4-3-5-7-15/h3-9,12,18H,10-11,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3727 kcal/mol

Physical Properties
Molecular Weight: 256.369 g/mol	logS: -3.14121	SlogP: 2.57609	Reactive groups: 0

Topological Properties
Globularity: 0.0304374	Sterimol/B1: 2.34229	Sterimol/B2: 2.78922	Sterimol/B3: 3.51602
Sterimol/B4: 6.17216	Sterimol/L: 18.6266

Surface and Volume Properties
Accessible surface: 558.381	Positive charged surface: 398.074	Negative charged surface: 160.307	Volume: 283
Hydrophobic surface: 525.033	Hydrophilic surface: 33.348

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00261822
ASINEX-ZINC02059303