MMsINC Database Search


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MMsINC code: MMs02074361

Type: Ionized
Formula: C₁₈H₂₃N₂O₂+

SMILES:

o1cccc1C([NH+]1CCc2c(C1)cccc2)CNC(=O)CC

InChI:

InChI=1/C18H22N2O2/c1-2-18(21)19-12-16(17-8-5-11-22-17)20-10-9-14-6-3-4-7-15(14)13-20/h3-8,11,16H,2,9-10,12-13H2,1H3,(H,19,21)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1992 kcal/mol

Physical Properties
Molecular Weight: 299.394 g/mol	logS: -3.31698	SlogP: 1.84997	Reactive groups: 0

Topological Properties
Globularity: 0.237806	Sterimol/B1: 2.54026	Sterimol/B2: 3.91413	Sterimol/B3: 4.4021
Sterimol/B4: 9.88471	Sterimol/L: 13.1028

Surface and Volume Properties
Accessible surface: 557.888	Positive charged surface: 384.238	Negative charged surface: 173.649	Volume: 309.375
Hydrophobic surface: 501.521	Hydrophilic surface: 56.367

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

search links for this molecule:

Parent related molecule:

MMs02074360
IFLAB-ZINC05152961