MMsINC Database Search


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MMsINC code: MMs02667631

Type: Ionized
Formula: C₂₀H₂₅N₂O₂+

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)CC[NH+]2CCCC2)cc1

InChI:

InChI=1/C20H24N2O2/c23-20(12-15-22-13-4-5-14-22)21-18-8-10-19(11-9-18)24-16-17-6-2-1-3-7-17/h1-3,6-11H,4-5,12-16H2,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5265 kcal/mol

Physical Properties
Molecular Weight: 325.432 g/mol	logS: -3.71305	SlogP: 2.5393	Reactive groups: 0

Topological Properties
Globularity: 0.0266228	Sterimol/B1: 2.69503	Sterimol/B2: 3.48847	Sterimol/B3: 3.95885
Sterimol/B4: 4.57408	Sterimol/L: 22.3483

Surface and Volume Properties
Accessible surface: 648.97	Positive charged surface: 450.556	Negative charged surface: 198.414	Volume: 341.625
Hydrophobic surface: 570.332	Hydrophilic surface: 78.638

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

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:

MMs02667630
PUBCHEM-ZINC00380730