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ENAMINE-ZINC03426383

MMsINC code: MMs01434719

Type: Ionized
Formula: C₂₁H₂₇N₂O₂+

SMILES:

O(C)c1ccccc1C[NH+](CC(=O)NC1CCCc2c1cccc2)C

InChI:

InChI=1/C21H26N2O2/c1-23(14-17-9-4-6-13-20(17)25-2)15-21(24)22-19-12-7-10-16-8-3-5-11-18(16)19/h3-6,8-9,11,13,19H,7,10,12,14-15H2,1-2H3,(H,22,24)/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.264 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 339.459 g/mol	logS: -4.12365	SlogP: 2.26557	Reactive groups: 0

Topological Properties
Globularity: 0.0780009	Sterimol/B1: 3.47667	Sterimol/B2: 4.37313	Sterimol/B3: 4.8942
Sterimol/B4: 6.1808	Sterimol/L: 18.0961

Surface and Volume Properties
Accessible surface: 639.322	Positive charged surface: 466.672	Negative charged surface: 172.649	Volume: 357.75
Hydrophobic surface: 576.373	Hydrophilic surface: 62.949

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

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Parent related molecule:

MMs01434718
ENAMINE-ZINC03426383