MMsINC Database Search


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MMsINC code: MMs03542056

Type: Ionized
Formula: C₁₇H₂₆NO₂+

SMILES:

OC1CCC([NH+]2CCC(O)CC2)(CC1)c1ccccc1

InChI:

InChI=1/C17H25NO2/c19-15-6-10-17(11-7-15,14-4-2-1-3-5-14)18-12-8-16(20)9-13-18/h1-5,15-16,19-20H,6-13H2/p+1/t15-,17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6691 kcal/mol

Physical Properties
Molecular Weight: 276.4 g/mol	logS: -2.33516	SlogP: 1.1679	Reactive groups: 0

Topological Properties
Globularity: 0.234453	Sterimol/B1: 2.79357	Sterimol/B2: 3.63309	Sterimol/B3: 3.73324
Sterimol/B4: 8.7605	Sterimol/L: 13.2255

Surface and Volume Properties
Accessible surface: 496.34	Positive charged surface: 356.107	Negative charged surface: 140.233	Volume: 292.625
Hydrophobic surface: 397.523	Hydrophilic surface: 98.817

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

search links for this molecule:

Parent related molecule:

MMs03542055
PUBCHEM-ZINC06095970