MMsINC Database Search


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MMsINC code: MMs00759024

Type: Ionized
Formula: C₁₆H₂₆NO+

SMILES:

O(C)c1ccc(cc1C)C[NH2+]C1CCCCC1C

InChI:

InChI=1/C16H25NO/c1-12-6-4-5-7-15(12)17-11-14-8-9-16(18-3)13(2)10-14/h8-10,12,15,17H,4-7,11H2,1-3H3/p+1/t12-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4113 kcal/mol

Physical Properties
Molecular Weight: 248.39 g/mol	logS: -2.98475	SlogP: 2.91212	Reactive groups: 0

Topological Properties
Globularity: 0.0866252	Sterimol/B1: 2.31684	Sterimol/B2: 3.36884	Sterimol/B3: 4.44229
Sterimol/B4: 5.96545	Sterimol/L: 16.445

Surface and Volume Properties
Accessible surface: 530.701	Positive charged surface: 418.322	Negative charged surface: 112.379	Volume: 279
Hydrophobic surface: 495.126	Hydrophilic surface: 35.575

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00759023
CHEMBRIDGE-ZINC04011262