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MMsINC code: MMs01764590

Type: Ionized
Formula: C₂₂H₂₈N₃O₃+

SMILES:

O(C)C1Cc2c(N(c3c1cccc3)C(=O)N1CC[NH+](CC1)CCO)cccc2

InChI:

InChI=1/C22H27N3O3/c1-28-21-16-17-6-2-4-8-19(17)25(20-9-5-3-7-18(20)21)22(27)24-12-10-23(11-13-24)14-15-26/h2-9,21,26H,10-16H2,1H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.237 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -3.15994	SlogP: 1.47657	Reactive groups: 0

Topological Properties
Globularity: 0.124473	Sterimol/B1: 3.58352	Sterimol/B2: 4.53148	Sterimol/B3: 4.74894
Sterimol/B4: 8.03602	Sterimol/L: 16.3383

Surface and Volume Properties
Accessible surface: 626.415	Positive charged surface: 468.668	Negative charged surface: 157.748	Volume: 383.125
Hydrophobic surface: 536.419	Hydrophilic surface: 89.996

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01764589
IBS-ZINC01254708