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MMsINC code: MMs02343002

Type: Ionized
Formula: C₂₇H₂₄N₃O₂+

SMILES:

Oc1cc(cc2c1nccc2)C[NH+](Cc1cc(O)c2ncccc2c1)Cc1ccccc1

InChI:

InChI=1/C27H23N3O2/c31-24-14-20(12-22-8-4-10-28-26(22)24)17-30(16-19-6-2-1-3-7-19)18-21-13-23-9-5-11-29-27(23)25(32)15-21/h1-15,31-32H,16-18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8454 kcal/mol

Physical Properties
Molecular Weight: 422.508 g/mol	logS: -5.22092	SlogP: 4.7787	Reactive groups: 0

Topological Properties
Globularity: 0.203617	Sterimol/B1: 2.7019	Sterimol/B2: 3.17272	Sterimol/B3: 5.64115
Sterimol/B4: 11.1908	Sterimol/L: 16.4373

Surface and Volume Properties
Accessible surface: 701.743	Positive charged surface: 438.148	Negative charged surface: 253.489	Volume: 420.5
Hydrophobic surface: 570.047	Hydrophilic surface: 131.696

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0

search links for this molecule:

Parent related molecule:

MMs02343001
NCID-ZINC01717594