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PUBCHEM-ZINC05689159

MMsINC code: MMs03349454

Type: Ionized
Formula: C₂₃H₃₂N₃O₂+

SMILES:

O1CC[NH+](CC1)CC(NC(=O)C(c1ccccc1)c1ccccc1)CN(C)C

InChI:

InChI=1/C23H31N3O2/c1-25(2)17-21(18-26-13-15-28-16-14-26)24-23(27)22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21-22H,13-18H2,1-2H3,(H,24,27)/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.516 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 382.528 g/mol	logS: -3.29781	SlogP: 0.78	Reactive groups: 0

Topological Properties
Globularity: 0.289301	Sterimol/B1: 3.44513	Sterimol/B2: 3.73801	Sterimol/B3: 6.92486
Sterimol/B4: 8.46004	Sterimol/L: 14.6058

Surface and Volume Properties
Accessible surface: 677.147	Positive charged surface: 523.495	Negative charged surface: 153.652	Volume: 406.375
Hydrophobic surface: 636.351	Hydrophilic surface: 40.796

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:

MMs03349453
PUBCHEM-ZINC05689159