MMsINC Database Search


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MMsINC code: MMs00261831

Type: Ionized
Formula: C₁₇H₂₂NO+

SMILES:

O(C)c1cc(ccc1)CC[NH2+]Cc1ccc(cc1)C

InChI:

InChI=1/C17H21NO/c1-14-6-8-16(9-7-14)13-18-11-10-15-4-3-5-17(12-15)19-2/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)=51.7299 kcal/mol

Physical Properties
Molecular Weight: 256.369 g/mol	logS: -3.45466	SlogP: 2.57609	Reactive groups: 0

Topological Properties
Globularity: 0.0266444	Sterimol/B1: 2.36936	Sterimol/B2: 3.72685	Sterimol/B3: 3.92318
Sterimol/B4: 4.81498	Sterimol/L: 18.5533

Surface and Volume Properties
Accessible surface: 560.133	Positive charged surface: 399.798	Negative charged surface: 160.335	Volume: 285.25
Hydrophobic surface: 520.805	Hydrophilic surface: 39.328

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:

MMs00261830
ASINEX-ZINC02059310