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MMsINC code: MMs00912418

Type: Ionized
Formula: C₂₃H₂₈N₃O+

SMILES:

O=C(NCCC[NH+](C)C)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C

InChI:

InChI=1/C23H27N3O/c1-16-10-11-18(14-17(16)2)22-15-20(19-8-5-6-9-21(19)25-22)23(27)24-12-7-13-26(3)4/h5-6,8-11,14-15H,7,12-13H2,1-4H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7031 kcal/mol

Physical Properties
Molecular Weight: 362.497 g/mol	logS: -5.53784	SlogP: 2.78304	Reactive groups: 0

Topological Properties
Globularity: 0.0296728	Sterimol/B1: 2.44191	Sterimol/B2: 3.06597	Sterimol/B3: 3.77662
Sterimol/B4: 11.3434	Sterimol/L: 18.6553

Surface and Volume Properties
Accessible surface: 704.528	Positive charged surface: 489.329	Negative charged surface: 205.76	Volume: 385.75
Hydrophobic surface: 586.415	Hydrophilic surface: 118.113

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00912417
CHEMDIV-ZINC03634351