MMsINC Database Search


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MMsINC code: MMs02302140

Type: Ionized
Formula: C₁₈H₂₈NO₂+

SMILES:

OCC[NH+](C(Cc1ccccc1)C1CCC=CC1)CCO

InChI:

InChI=1/C18H27NO2/c20-13-11-19(12-14-21)18(17-9-5-2-6-10-17)15-16-7-3-1-4-8-16/h1-5,7-8,17-18,20-21H,6,9-15H2/p+1/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4576 kcal/mol

Physical Properties
Molecular Weight: 290.427 g/mol	logS: -1.89838	SlogP: 0.82347	Reactive groups: 0

Topological Properties
Globularity: 0.177132	Sterimol/B1: 2.87671	Sterimol/B2: 3.785	Sterimol/B3: 3.90479
Sterimol/B4: 8.31129	Sterimol/L: 14.2488

Surface and Volume Properties
Accessible surface: 539.116	Positive charged surface: 407.118	Negative charged surface: 131.998	Volume: 318.375
Hydrophobic surface: 422.261	Hydrophilic surface: 116.855

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs02302139
NCID-ZINC01666012