MMsINC Database Search


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MMsINC code: MMs00271833

Type: Ionized
Formula: C₁₈H₂₃N₂O₂+

SMILES:

O(CC[NH2+]CC(O)Cn1c2c(c3c1cccc3)cccc2)C

InChI:

InChI=1/C18H22N2O2/c1-22-11-10-19-12-14(21)13-20-17-8-4-2-6-15(17)16-7-3-5-9-18(16)20/h2-9,14,19,21H,10-13H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5751 kcal/mol

Physical Properties
Molecular Weight: 299.394 g/mol	logS: -3.09812	SlogP: 1.6316	Reactive groups: 0

Topological Properties
Globularity: 0.0807249	Sterimol/B1: 2.40873	Sterimol/B2: 4.54498	Sterimol/B3: 5.1444
Sterimol/B4: 7.27651	Sterimol/L: 15.4239

Surface and Volume Properties
Accessible surface: 578.312	Positive charged surface: 414.926	Negative charged surface: 152.612	Volume: 310.5
Hydrophobic surface: 522.502	Hydrophilic surface: 55.81

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

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:

MMs00271832
ASINEX-ZINC02459138