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CHEMDIV-ZINC03614326

MMsINC code: MMs00911236

Type: Ionized
Formula: C₂₆H₃₀N₃O₃+

SMILES:

o1cccc1C(=O)N1CC[NH+](CC1)C(C(=O)Nc1ccc(cc1)C(C)C)c1ccccc1

InChI:

InChI=1/C26H29N3O3/c1-19(2)20-10-12-22(13-11-20)27-25(30)24(21-7-4-3-5-8-21)28-14-16-29(17-15-28)26(31)23-9-6-18-32-23/h3-13,18-19,24H,14-17H2,1-2H3,(H,27,30)/p+1/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.718 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 432.544 g/mol	logS: -6.46762	SlogP: 3.2192	Reactive groups: 0

Topological Properties
Globularity: 0.0546122	Sterimol/B1: 3.1032	Sterimol/B2: 3.52595	Sterimol/B3: 4.37144
Sterimol/B4: 11.0514	Sterimol/L: 19.8469

Surface and Volume Properties
Accessible surface: 766.361	Positive charged surface: 486.135	Negative charged surface: 280.227	Volume: 441.125
Hydrophobic surface: 654.838	Hydrophilic surface: 111.523

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00911235
CHEMDIV-ZINC03614326