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MMsINC code: MMs01825419

Type: Ionized
Formula: C₂₃H₂₈N₃O+

SMILES:

O=C(C[NH+]1CCN(CC1)c1cccc(C)c1C)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C23H27N3O/c1-16-7-6-10-21(17(16)2)26-13-11-25(12-14-26)15-22(27)23-18(3)24-20-9-5-4-8-19(20)23/h4-10,24H,11-15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.676 kcal/mol

Physical Properties
Molecular Weight: 362.497 g/mol	logS: -4.67156	SlogP: 2.68096	Reactive groups: 0

Topological Properties
Globularity: 0.0340627	Sterimol/B1: 2.50293	Sterimol/B2: 4.03647	Sterimol/B3: 4.61873
Sterimol/B4: 6.2038	Sterimol/L: 19.7896

Surface and Volume Properties
Accessible surface: 652.149	Positive charged surface: 427.622	Negative charged surface: 219.191	Volume: 383.25
Hydrophobic surface: 576.033	Hydrophilic surface: 76.116

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

search links for this molecule:

Parent related molecule:

MMs01825418
IBS-ZINC02292511