MMsINC Database Search


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MMsINC code: MMs03099849

Type: Ionized
Formula: C₁₄H₂₂NO+

SMILES:

OC(C)(C)C1CC[NH+](C1)Cc1ccccc1

InChI:

InChI=1/C14H21NO/c1-14(2,16)13-8-9-15(11-13)10-12-6-4-3-5-7-12/h3-7,13,16H,8-11H2,1-2H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6013 kcal/mol

Physical Properties
Molecular Weight: 220.336 g/mol	logS: -2.11076	SlogP: 1.1287	Reactive groups: 0

Topological Properties
Globularity: 0.0806485	Sterimol/B1: 2.55134	Sterimol/B2: 2.6179	Sterimol/B3: 4.1554
Sterimol/B4: 4.60428	Sterimol/L: 14.7128

Surface and Volume Properties
Accessible surface: 469.873	Positive charged surface: 339.217	Negative charged surface: 130.656	Volume: 246.75
Hydrophobic surface: 385.612	Hydrophilic surface: 84.261

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

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:

MMs03099848
PUBCHEM-ZINC04203902