MMsINC Database Search


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MMsINC code: MMs00723954

Type: Ionized
Formula: C₁₈H₃₀NO+

SMILES:

O(CCCC[NH2+]C1CCCCC1)c1ccc(cc1C)C

InChI:

InChI=1/C18H29NO/c1-15-10-11-18(16(2)14-15)20-13-7-6-12-19-17-8-4-3-5-9-17/h10-11,14,17,19H,3-9,12-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4105 kcal/mol

Physical Properties
Molecular Weight: 276.444 g/mol	logS: -3.68688	SlogP: 3.35854	Reactive groups: 0

Topological Properties
Globularity: 0.0216686	Sterimol/B1: 2.97097	Sterimol/B2: 3.09618	Sterimol/B3: 3.39057
Sterimol/B4: 5.64927	Sterimol/L: 20.2759

Surface and Volume Properties
Accessible surface: 616.021	Positive charged surface: 477.506	Negative charged surface: 138.515	Volume: 315.625
Hydrophobic surface: 589.946	Hydrophilic surface: 26.075

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00723953
CHEMBRIDGE-ZINC02839412