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MMsINC code: MMs01653737

Type: Ionized
Formula: C₂₃H₃₁N₂O+

SMILES:

O=C(NCC1([NH+]2CCCCC2)CCCCC1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C23H30N2O/c26-22(21-12-11-19-9-3-4-10-20(19)17-21)24-18-23(13-5-1-6-14-23)25-15-7-2-8-16-25/h3-4,9-12,17H,1-2,5-8,13-16,18H2,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0188 kcal/mol

Physical Properties
Molecular Weight: 351.514 g/mol	logS: -5.50768	SlogP: 3.3413	Reactive groups: 0

Topological Properties
Globularity: 0.0877864	Sterimol/B1: 3.8223	Sterimol/B2: 3.97743	Sterimol/B3: 5.3916
Sterimol/B4: 6.51981	Sterimol/L: 16.6276

Surface and Volume Properties
Accessible surface: 613.253	Positive charged surface: 445.334	Negative charged surface: 159.14	Volume: 373.125
Hydrophobic surface: 587.45	Hydrophilic surface: 25.803

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs01653736
ENAMINE-ZINC06083686