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MMsINC code: MMs00786329

Type: Ionized
Formula: C₁₄H₂₄NO+

SMILES:

O(CC[NH+](CC)CC)c1c(cccc1C)C

InChI:

InChI=1/C14H23NO/c1-5-15(6-2)10-11-16-14-12(3)8-7-9-13(14)4/h7-9H,5-6,10-11H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2612 kcal/mol

Physical Properties
Molecular Weight: 222.352 g/mol	logS: -2.28412	SlogP: 1.60694	Reactive groups: 0

Topological Properties
Globularity: 0.122658	Sterimol/B1: 2.71693	Sterimol/B2: 2.96114	Sterimol/B3: 4.41367
Sterimol/B4: 6.8486	Sterimol/L: 12.7205

Surface and Volume Properties
Accessible surface: 474.107	Positive charged surface: 338.112	Negative charged surface: 135.996	Volume: 257.625
Hydrophobic surface: 417.58	Hydrophilic surface: 56.527

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:

MMs00786328
CHEMBRIDGE-ZINC04769115