MMsINC Database Search


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MMsINC code: MMs02230060

Type: Ionized
Formula: C₁₈H₂₈NO₂+

SMILES:

O(C(CC)C)C(=O)CC([NH+]1CCCCC1)c1ccccc1

InChI:

InChI=1/C18H27NO2/c1-3-15(2)21-18(20)14-17(16-10-6-4-7-11-16)19-12-8-5-9-13-19/h4,6-7,10-11,15,17H,3,5,8-9,12-14H2,1-2H3/p+1/t15-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4255 kcal/mol

Physical Properties
Molecular Weight: 290.427 g/mol	logS: -3.13237	SlogP: 2.6238	Reactive groups: 1

Topological Properties
Globularity: 0.109112	Sterimol/B1: 2.47429	Sterimol/B2: 4.9866	Sterimol/B3: 5.17692
Sterimol/B4: 5.64666	Sterimol/L: 14.7894

Surface and Volume Properties
Accessible surface: 546.299	Positive charged surface: 418.411	Negative charged surface: 127.888	Volume: 318.25
Hydrophobic surface: 478.019	Hydrophilic surface: 68.28

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02230059
NCID-ZINC01569410