MMsINC Database Search


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MMsINC code: MMs02540959

Type: Ionized
Formula: C₁₈H₂₅N₂O₂+

SMILES:

O(Cc1ccccc1)CC(O)C[NH+]1CCn2c(ccc2)C1C

InChI:

InChI=1/C18H24N2O2/c1-15-18-8-5-9-19(18)10-11-20(15)12-17(21)14-22-13-16-6-3-2-4-7-16/h2-9,15,17,21H,10-14H2,1H3/p+1/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7959 kcal/mol

Physical Properties
Molecular Weight: 301.41 g/mol	logS: -1.90614	SlogP: 1.6536	Reactive groups: 0

Topological Properties
Globularity: 0.0770837	Sterimol/B1: 2.54334	Sterimol/B2: 3.01743	Sterimol/B3: 4.80203
Sterimol/B4: 5.88994	Sterimol/L: 18.0489

Surface and Volume Properties
Accessible surface: 588.075	Positive charged surface: 407.84	Negative charged surface: 180.235	Volume: 319.75
Hydrophobic surface: 505.418	Hydrophilic surface: 82.657

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02540958
NIH-ZINC06576770