MMsINC Database Search


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MMsINC code: MMs00094974

Type: Ionized
Formula: C₁₈H₂₃N₂O₂+

SMILES:

O1CC[NH+](CC1)Cc1[nH+]cc(cc1[O-])Cc1ccc(cc1)C

InChI:

InChI=1/C18H22N2O2/c1-14-2-4-15(5-3-14)10-16-11-18(21)17(19-12-16)13-20-6-8-22-9-7-20/h2-5,11-12,21H,6-10,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8713 kcal/mol

Physical Properties
Molecular Weight: 299.394 g/mol	logS: -2.56916	SlogP: 1.22519	Reactive groups: 0

Topological Properties
Globularity: 0.0800261	Sterimol/B1: 2.59757	Sterimol/B2: 2.9287	Sterimol/B3: 4.58616
Sterimol/B4: 6.69695	Sterimol/L: 16.8409

Surface and Volume Properties
Accessible surface: 573.635	Positive charged surface: 429.031	Negative charged surface: 144.603	Volume: 309.75
Hydrophobic surface: 484.958	Hydrophilic surface: 88.677

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 2
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:

MMs00094973
ASINEX-ZINC00229928