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MMsINC code: MMs00833461

Type: Ionized
Formula: C₂₃H₂₉N₂O+

SMILES:

O=C(N1CC[NH+](CC1)C\C=C\c1ccccc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C23H28N2O/c1-19(2)21-10-12-22(13-11-21)23(26)25-17-15-24(16-18-25)14-6-9-20-7-4-3-5-8-20/h3-13,19H,14-18H2,1-2H3/p+1/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1109 kcal/mol

Physical Properties
Molecular Weight: 349.498 g/mol	logS: -5.22544	SlogP: 2.8641	Reactive groups: 0

Topological Properties
Globularity: 0.0408059	Sterimol/B1: 2.67342	Sterimol/B2: 2.90236	Sterimol/B3: 4.82286
Sterimol/B4: 8.23246	Sterimol/L: 20.5989

Surface and Volume Properties
Accessible surface: 686.007	Positive charged surface: 471.805	Negative charged surface: 214.202	Volume: 380.875
Hydrophobic surface: 583.983	Hydrophilic surface: 102.024

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00833460
CHEMDIV-ZINC00113513