MMsINC Database Search


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MMsINC code: MMs00113230

Type: Ionized
Formula: C₂₀H₃₃N₂O₂+

SMILES:

O(CC)c1ccccc1C[NH+]1CCC(CC1)C(=O)NCCC(C)C

InChI:

InChI=1/C20H32N2O2/c1-4-24-19-8-6-5-7-18(19)15-22-13-10-17(11-14-22)20(23)21-12-9-16(2)3/h5-8,16-17H,4,9-15H2,1-3H3,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5041 kcal/mol

Physical Properties
Molecular Weight: 333.496 g/mol	logS: -3.65038	SlogP: 2.3089	Reactive groups: 0

Topological Properties
Globularity: 0.105943	Sterimol/B1: 2.54246	Sterimol/B2: 4.38798	Sterimol/B3: 5.18035
Sterimol/B4: 7.9639	Sterimol/L: 18.3009

Surface and Volume Properties
Accessible surface: 649.007	Positive charged surface: 490.239	Negative charged surface: 158.768	Volume: 364.125
Hydrophobic surface: 536.727	Hydrophilic surface: 112.28

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:

MMs00113229
ASINEX-ZINC00299625