MMsINC Database Search


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MMsINC code: MMs03210124

Type: Ionized
Formula: C₂₃H₃₁N₂O₂+

SMILES:

O(CC(O)C[NH2+]C(C)(C)C)c1ccccc1C#Cc1ccccc1N(C)C

InChI:

InChI=1/C23H30N2O2/c1-23(2,3)24-16-20(26)17-27-22-13-9-7-11-19(22)15-14-18-10-6-8-12-21(18)25(4)5/h6-13,20,24,26H,16-17H2,1-5H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7565 kcal/mol

Physical Properties
Molecular Weight: 367.513 g/mol	logS: -4.55401	SlogP: 2.25401	Reactive groups: 0

Topological Properties
Globularity: 0.0872174	Sterimol/B1: 3.83931	Sterimol/B2: 4.57992	Sterimol/B3: 6.11637
Sterimol/B4: 7.99413	Sterimol/L: 16.4665

Surface and Volume Properties
Accessible surface: 677.977	Positive charged surface: 476.754	Negative charged surface: 201.222	Volume: 400.875
Hydrophobic surface: 604.38	Hydrophilic surface: 73.597

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03210123
PUBCHEM-ZINC05138135