MMsINC Database Search


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MMsINC code: MMs00362285

Type: Ionized
Formula: C₁₄H₂₂NO+

SMILES:

OC1(C(C[NH+](CC1C)C)C)c1ccccc1

InChI:

InChI=1/C14H21NO/c1-11-9-15(3)10-12(2)14(11,16)13-7-5-4-6-8-13/h4-8,11-12,16H,9-10H2,1-3H3/p+1/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3808 kcal/mol

Physical Properties
Molecular Weight: 220.336 g/mol	logS: -1.98532	SlogP: 0.9862	Reactive groups: 0

Topological Properties
Globularity: 0.202561	Sterimol/B1: 2.21837	Sterimol/B2: 3.70654	Sterimol/B3: 3.89214
Sterimol/B4: 6.95715	Sterimol/L: 13.1498

Surface and Volume Properties
Accessible surface: 442.776	Positive charged surface: 334.227	Negative charged surface: 108.549	Volume: 243.875
Hydrophobic surface: 352.449	Hydrophilic surface: 90.327

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00362284
ASINEX-ZINC04712840