MMsINC Database Search


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MMsINC code: MMs02303273

Type: Ionized
Formula: C₁₄H₂₂NO+

SMILES:

O=C(CC[NH+](C(Cc1ccccc1)C)C)C

InChI:

InChI=1/C14H21NO/c1-12(15(3)10-9-13(2)16)11-14-7-5-4-6-8-14/h4-8,12H,9-11H2,1-3H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1761 kcal/mol

Physical Properties
Molecular Weight: 220.336 g/mol	logS: -1.84125	SlogP: 1.11137	Reactive groups: 1

Topological Properties
Globularity: 0.092103	Sterimol/B1: 2.05988	Sterimol/B2: 3.2585	Sterimol/B3: 4.33534
Sterimol/B4: 5.52274	Sterimol/L: 15.9591

Surface and Volume Properties
Accessible surface: 492.735	Positive charged surface: 333.47	Negative charged surface: 159.264	Volume: 251.625
Hydrophobic surface: 410.382	Hydrophilic surface: 82.353

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02303272
NCID-ZINC01667116