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MMsINC code: MMs01679997

Type: Ionized
Formula: C₂₁H₂₃N₂O₂+

SMILES:

Oc1cc2c(cc1C(=O)NCC([NH+](C)C)c1ccccc1)cccc2

InChI:

InChI=1/C21H22N2O2/c1-23(2)19(15-8-4-3-5-9-15)14-22-21(25)18-12-16-10-6-7-11-17(16)13-20(18)24/h3-13,19,24H,14H2,1-2H3,(H,22,25)/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.597 kcal/mol

Physical Properties
Molecular Weight: 335.427 g/mol	logS: -4.68834	SlogP: 2.2565	Reactive groups: 0

Topological Properties
Globularity: 0.0682974	Sterimol/B1: 2.36479	Sterimol/B2: 3.90383	Sterimol/B3: 3.92769
Sterimol/B4: 7.03146	Sterimol/L: 18.5414

Surface and Volume Properties
Accessible surface: 596.315	Positive charged surface: 381.303	Negative charged surface: 205.149	Volume: 343.875
Hydrophobic surface: 492.82	Hydrophilic surface: 103.495

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01679996
ENAMINE-ZINC06588984