MMsINC Database Search


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MMsINC code: MMs00089904

Type: Ionized
Formula: C₁₈H₂₉N₂O₂+

SMILES:

O(CC(=O)NC1CC([NH2+]C(C1)(C)C)(C)C)c1ccccc1C

InChI:

InChI=1/C18H28N2O2/c1-13-8-6-7-9-15(13)22-12-16(21)19-14-10-17(2,3)20-18(4,5)11-14/h6-9,14,20H,10-12H2,1-5H3,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8476 kcal/mol

Physical Properties
Molecular Weight: 305.442 g/mol	logS: -3.37207	SlogP: 1.77302	Reactive groups: 0

Topological Properties
Globularity: 0.072712	Sterimol/B1: 2.62971	Sterimol/B2: 3.02401	Sterimol/B3: 5.35823
Sterimol/B4: 6.64004	Sterimol/L: 17.206

Surface and Volume Properties
Accessible surface: 597.116	Positive charged surface: 418.088	Negative charged surface: 179.028	Volume: 331
Hydrophobic surface: 477.656	Hydrophilic surface: 119.46

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

search links for this molecule:

Parent related molecule:

MMs00089903
ASINEX-ZINC00195342