MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02903546

Type: Ionized
Formula: C₂₂H₃₀NO₂+

SMILES:

O(C(C(CC([NH2+]C)C)(c1ccccc1)c1ccccc1)CC)C(=O)C

InChI:

InChI=1/C22H29NO2/c1-5-21(25-18(3)24)22(16-17(2)23-4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,17,21,23H,5,16H2,1-4H3/p+1/t17-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4047 kcal/mol

Physical Properties
Molecular Weight: 340.487 g/mol	logS: -4.15297	SlogP: 3.2862	Reactive groups: 0

Topological Properties
Globularity: 0.506223	Sterimol/B1: 2.27775	Sterimol/B2: 4.9697	Sterimol/B3: 5.73513
Sterimol/B4: 10.1092	Sterimol/L: 13.3852

Surface and Volume Properties
Accessible surface: 587.732	Positive charged surface: 390.185	Negative charged surface: 197.548	Volume: 372.875
Hydrophobic surface: 506.262	Hydrophilic surface: 81.47

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02903545
PUBCHEM-ZINC02575722