MMsINC Database Search


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MMsINC code: MMs00340167

Type: Ionized
Formula: C₂₀H₃₃N₂O₂+

SMILES:

O(CC(=O)NC1CC([NH2+]C(C1)(C)C)(C)C)c1cc(cc(C)c1C)C

InChI:

InChI=1/C20H32N2O2/c1-13-8-14(2)15(3)17(9-13)24-12-18(23)21-16-10-19(4,5)22-20(6,7)11-16/h8-9,16,22H,10-12H2,1-7H3,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6569 kcal/mol

Physical Properties
Molecular Weight: 333.496 g/mol	logS: -4.31991	SlogP: 2.38986	Reactive groups: 0

Topological Properties
Globularity: 0.0627578	Sterimol/B1: 2.09764	Sterimol/B2: 3.65712	Sterimol/B3: 5.22079
Sterimol/B4: 7.62632	Sterimol/L: 17.8805

Surface and Volume Properties
Accessible surface: 649.911	Positive charged surface: 464.69	Negative charged surface: 185.221	Volume: 363.375
Hydrophobic surface: 531.348	Hydrophilic surface: 118.563

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:

MMs00340166
ASINEX-ZINC04477765