MMsINC Database Search


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MMsINC code: MMs00880095

Type: Ionized
Formula: C₂₀H₃₁N₂O₂+

SMILES:

O(C)c1cc2c(NC(C)=C(C[NH+](CCCC)CCCC)C2=O)cc1

InChI:

InChI=1/C20H30N2O2/c1-5-7-11-22(12-8-6-2)14-18-15(3)21-19-10-9-16(24-4)13-17(19)20(18)23/h9-10,13H,5-8,11-12,14H2,1-4H3,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5106 kcal/mol

Physical Properties
Molecular Weight: 331.48 g/mol	logS: -4.23569	SlogP: 3.0625	Reactive groups: 1

Topological Properties
Globularity: 0.0896129	Sterimol/B1: 2.49786	Sterimol/B2: 2.58753	Sterimol/B3: 5.21453
Sterimol/B4: 9.89839	Sterimol/L: 18.4994

Surface and Volume Properties
Accessible surface: 659.157	Positive charged surface: 499.67	Negative charged surface: 159.487	Volume: 359.375
Hydrophobic surface: 553.857	Hydrophilic surface: 105.3

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

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Parent related molecule:

MMs00880094
CHEMDIV-ZINC02480312