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MMsINC code: MMs03405121

Type: Ionized
Formula: C₂₁H₃₁N₂O₂+

SMILES:

O(CC)C(=O)NCC(CCC[NH+](C)C)(C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H30N2O2/c1-5-25-20(24)22-16-21(2,14-9-15-23(3)4)19-13-8-11-17-10-6-7-12-18(17)19/h6-8,10-13H,5,9,14-16H2,1-4H3,(H,22,24)/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8565 kcal/mol

Physical Properties
Molecular Weight: 343.491 g/mol	logS: -4.22776	SlogP: 2.7683	Reactive groups: 0

Topological Properties
Globularity: 0.180152	Sterimol/B1: 2.87757	Sterimol/B2: 4.09436	Sterimol/B3: 5.88007
Sterimol/B4: 8.94685	Sterimol/L: 16.5398

Surface and Volume Properties
Accessible surface: 640.444	Positive charged surface: 480.346	Negative charged surface: 153.414	Volume: 371.125
Hydrophobic surface: 512.584	Hydrophilic surface: 127.86

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

MMs03405120
PUBCHEM-ZINC05830260