MMsINC Database Search


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MMsINC code: MMs02807501

Type: Ionized
Formula: C₁₈H₂₈NO₃+

SMILES:

O1c2c(OCC1)cccc2OCC[NH+](CC)C1CCCCC1

InChI:

InChI=1/C18H27NO3/c1-2-19(15-7-4-3-5-8-15)11-12-20-16-9-6-10-17-18(16)22-14-13-21-17/h6,9-10,15H,2-5,7-8,11-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6981 kcal/mol

Physical Properties
Molecular Weight: 306.426 g/mol	logS: -3.35671	SlogP: 2.0741	Reactive groups: 0

Topological Properties
Globularity: 0.219158	Sterimol/B1: 2.52092	Sterimol/B2: 4.05389	Sterimol/B3: 6.23425
Sterimol/B4: 7.04622	Sterimol/L: 14.4546

Surface and Volume Properties
Accessible surface: 533.211	Positive charged surface: 418.414	Negative charged surface: 114.797	Volume: 321.625
Hydrophobic surface: 491.951	Hydrophilic surface: 41.26

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02807500
PUBCHEM-ZINC01455841