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IBS-ZINC04888986

MMsINC code: MMs01905065

Type: Ionized
Formula: C₂₅H₃₀N₃O₃+

SMILES:

O(C)c1cc2CC[NH+](Cc2cc1OC)CC(=O)N1CCc2[nH]c3c(cc(cc3)C)c2C1

InChI:

InChI=1/C25H29N3O3/c1-16-4-5-21-19(10-16)20-14-28(9-7-22(20)26-21)25(29)15-27-8-6-17-11-23(30-2)24(31-3)12-18(17)13-27/h4-5,10-12,26H,6-9,13-15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.136 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 420.533 g/mol	logS: -4.45166	SlogP: 2.55216	Reactive groups: 0

Topological Properties
Globularity: 0.0782587	Sterimol/B1: 2.48324	Sterimol/B2: 3.52545	Sterimol/B3: 6.11649
Sterimol/B4: 8.28493	Sterimol/L: 19.6146

Surface and Volume Properties
Accessible surface: 740.216	Positive charged surface: 569.97	Negative charged surface: 164.181	Volume: 420
Hydrophobic surface: 650.58	Hydrophilic surface: 89.636

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs01905064
IBS-ZINC04888986