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MMsINC code: MMs01975208

Type: Ionized
Formula: C₂₀H₃₁N₂O₂+

SMILES:

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

InChI:

InChI=1/C20H30N2O2/c1-13(2)10-22(11-14(3)4)12-18-15(5)21-19-8-7-16(24-6)9-17(19)20(18)23/h7-9,13-14H,10-12H2,1-6H3,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2877 kcal/mol

Physical Properties
Molecular Weight: 331.48 g/mol	logS: -3.60879	SlogP: 2.7743	Reactive groups: 1

Topological Properties
Globularity: 0.104378	Sterimol/B1: 2.49985	Sterimol/B2: 3.98257	Sterimol/B3: 4.46952
Sterimol/B4: 8.33698	Sterimol/L: 17.6753

Surface and Volume Properties
Accessible surface: 601.829	Positive charged surface: 447.911	Negative charged surface: 153.918	Volume: 362.125
Hydrophobic surface: 480.714	Hydrophilic surface: 121.115

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:

MMs01975207
IFLAB-ZINC00143745