MMsINC Database Search


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MMsINC code: MMs00067896

Type: Ionized
Formula: C₁₄H₂₂NO+

SMILES:

OCc1ccccc1C[NH2+]C1CCCCC1

InChI:

InChI=1/C14H21NO/c16-11-13-7-5-4-6-12(13)10-15-14-8-2-1-3-9-14/h4-7,14-16H,1-3,8-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.74936 kcal/mol

Physical Properties
Molecular Weight: 220.336 g/mol	logS: -2.34315	SlogP: 2.1078	Reactive groups: 0

Topological Properties
Globularity: 0.106603	Sterimol/B1: 2.57983	Sterimol/B2: 3.508	Sterimol/B3: 3.55961
Sterimol/B4: 5.8506	Sterimol/L: 14.3626

Surface and Volume Properties
Accessible surface: 458.281	Positive charged surface: 352.979	Negative charged surface: 105.302	Volume: 242.5
Hydrophobic surface: 406.042	Hydrophilic surface: 52.239

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00067895
ASINEX-ZINC00064936