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ENAMINE-ZINC03328018

MMsINC code: MMs01374679

Type: Neutral
Formula: C₂₄H₂₈N₃O₃+

SMILES:

O=C1N(C(Cc2ccccc2)C(=O)N(C)C2CC[NH+](CC2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C24H27N3O3/c1-25-14-12-18(13-15-25)26(2)24(30)21(16-17-8-4-3-5-9-17)27-22(28)19-10-6-7-11-20(19)23(27)29/h3-11,18,21H,12-16H2,1-2H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5122 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 406.506 g/mol	logS: -4.25656	SlogP: 1.02937	Reactive groups: 0

Topological Properties
Globularity: 0.101089	Sterimol/B1: 3.72491	Sterimol/B2: 4.2355	Sterimol/B3: 6.22473
Sterimol/B4: 6.35084	Sterimol/L: 16.8032

Surface and Volume Properties
Accessible surface: 684.59	Positive charged surface: 462.118	Negative charged surface: 222.472	Volume: 406.5
Hydrophobic surface: 572.004	Hydrophilic surface: 112.586

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules

MMs01374680
ENAMINE-ZINC03328018