MMsINC Database Search


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MMsINC code: MMs02640439

Type: Ionized
Formula: C₁₄H₂₄NO+

SMILES:

OCC[NH+](CCCc1ccccc1)CCC

InChI:

InChI=1/C14H23NO/c1-2-10-15(12-13-16)11-6-9-14-7-4-3-5-8-14/h3-5,7-8,16H,2,6,9-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0918 kcal/mol

Physical Properties
Molecular Weight: 222.352 g/mol	logS: -1.82162	SlogP: 0.90637	Reactive groups: 0

Topological Properties
Globularity: 0.115821	Sterimol/B1: 2.15752	Sterimol/B2: 3.06435	Sterimol/B3: 4.28995
Sterimol/B4: 7.70997	Sterimol/L: 13.5042

Surface and Volume Properties
Accessible surface: 512.96	Positive charged surface: 384.653	Negative charged surface: 128.307	Volume: 257
Hydrophobic surface: 440.754	Hydrophilic surface: 72.206

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

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Parent related molecule:

MMs02640438
PUBCHEM-ZINC00214291