MMsINC Database Search


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

MMsINC code: MMs02842311

Type: Ionized
Formula: C₂₁H₂₉N₂O₂+

SMILES:

O(CC)C(=O)N(CC([NH+](CCc1ccccc1)C)C)c1ccccc1

InChI:

InChI=1/C21H28N2O2/c1-4-25-21(24)23(20-13-9-6-10-14-20)17-18(2)22(3)16-15-19-11-7-5-8-12-19/h5-14,18H,4,15-17H2,1-3H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0969 kcal/mol

Physical Properties
Molecular Weight: 341.475 g/mol	logS: -3.91509	SlogP: 2.79537	Reactive groups: 0

Topological Properties
Globularity: 0.248203	Sterimol/B1: 2.29126	Sterimol/B2: 4.17552	Sterimol/B3: 5.78285
Sterimol/B4: 8.69814	Sterimol/L: 16.273

Surface and Volume Properties
Accessible surface: 627.941	Positive charged surface: 405.118	Negative charged surface: 222.822	Volume: 371.625
Hydrophobic surface: 550.246	Hydrophilic surface: 77.695

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

search links for this molecule:

Parent related molecule:

MMs02842310
PUBCHEM-ZINC01999978