MMsINC Database Search


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MMsINC code: MMs00780628

Type: Ionized
Formula: C₁₈H₂₉N₂O₂+

SMILES:

O(C)c1ccc(cc1)CNC(=O)C1CC[NH+](CC1)CC(C)C

InChI:

InChI=1/C18H28N2O2/c1-14(2)13-20-10-8-16(9-11-20)18(21)19-12-15-4-6-17(22-3)7-5-15/h4-7,14,16H,8-13H2,1-3H3,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0588 kcal/mol

Physical Properties
Molecular Weight: 305.442 g/mol	logS: -2.4945	SlogP: 1.5287	Reactive groups: 0

Topological Properties
Globularity: 0.0593712	Sterimol/B1: 2.17294	Sterimol/B2: 3.13021	Sterimol/B3: 4.52675
Sterimol/B4: 6.29334	Sterimol/L: 19.4241

Surface and Volume Properties
Accessible surface: 619.289	Positive charged surface: 478.184	Negative charged surface: 141.105	Volume: 330.25
Hydrophobic surface: 513.722	Hydrophilic surface: 105.567

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:

MMs00780627
CHEMBRIDGE-ZINC04725448