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PUBCHEM-ZINC02033296

MMsINC code: MMs02859842

Type: Ionized
Formula: C₂₁H₂₉N₂O₃+

SMILES:

O(CC([NH+](CC)CC)C(OC)c1ccccc1)C(=O)Nc1ccccc1

InChI:

InChI=1/C21H28N2O3/c1-4-23(5-2)19(20(25-3)17-12-8-6-9-13-17)16-26-21(24)22-18-14-10-7-11-15-18/h6-15,19-20H,4-5,16H2,1-3H3,(H,22,24)/p+1/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9744 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 357.474 g/mol	logS: -4.10225	SlogP: 3.0116	Reactive groups: 0

Topological Properties
Globularity: 0.159577	Sterimol/B1: 2.27289	Sterimol/B2: 2.73822	Sterimol/B3: 7.26168
Sterimol/B4: 8.91812	Sterimol/L: 16.9292

Surface and Volume Properties
Accessible surface: 659.651	Positive charged surface: 437.66	Negative charged surface: 221.991	Volume: 377.75
Hydrophobic surface: 564.198	Hydrophilic surface: 95.453

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02859841
PUBCHEM-ZINC02033296