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PUBCHEM-ZINC03688876

MMsINC code: MMs03042799

Type: Ionized
Formula: C₂₈H₂₈N₃O+

SMILES:

O(Cc1ccccc1)c1cc2c([nH]c(-c3c4ncccc4ccc3)c2CCCC[NH3+])cc1

InChI:

InChI=1/C28H27N3O/c29-16-5-4-12-23-25-18-22(32-19-20-8-2-1-3-9-20)14-15-26(25)31-28(23)24-13-6-10-21-11-7-17-30-27(21)24/h1-3,6-11,13-15,17-18,31H,4-5,12,16,19,29H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8421 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 422.552 g/mol	logS: -6.58232	SlogP: 5.79307	Reactive groups: 0

Topological Properties
Globularity: 0.106674	Sterimol/B1: 4.32454	Sterimol/B2: 5.38191	Sterimol/B3: 6.25298
Sterimol/B4: 6.53417	Sterimol/L: 19.5042

Surface and Volume Properties
Accessible surface: 777.005	Positive charged surface: 523.212	Negative charged surface: 242.885	Volume: 439.5
Hydrophobic surface: 658.866	Hydrophilic surface: 118.139

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: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs03042798
PUBCHEM-ZINC03688876