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PUBCHEM-ZINC06547352

MMsINC code: MMs03790551

Type: Ionized
Formula: C₂₅H₃₂N₃O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)CC(c1cc(ccc1)C)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C25H31N3O2/c1-19-6-5-7-20(16-19)22(23-18-27(2)24-9-4-3-8-21(23)24)17-25(29)26-10-11-28-12-14-30-15-13-28/h3-9,16,18,22H,10-15,17H2,1-2H3,(H,26,29)/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1975 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 406.55 g/mol	logS: -3.93967	SlogP: 2.39922	Reactive groups: 0

Topological Properties
Globularity: 0.106615	Sterimol/B1: 2.10709	Sterimol/B2: 5.05412	Sterimol/B3: 5.15648
Sterimol/B4: 9.35653	Sterimol/L: 18.9636

Surface and Volume Properties
Accessible surface: 729.7	Positive charged surface: 537.135	Negative charged surface: 187.812	Volume: 426.625
Hydrophobic surface: 646.787	Hydrophilic surface: 82.913

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:

MMs03790550
PUBCHEM-ZINC06547352