MMsINC Database Search


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MMsINC code: MMs00801864

Type: Ionized
Formula: C₂₀H₂₅N₂O₂+

SMILES:

O(CC[NH+]1CCN(CC1)C)c1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C20H24N2O2/c1-21-11-13-22(14-12-21)15-16-24-19-9-7-18(8-10-19)20(23)17-5-3-2-4-6-17/h2-10H,11-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.549 kcal/mol

Physical Properties
Molecular Weight: 325.432 g/mol	logS: -3.4283	SlogP: 1.1267	Reactive groups: 0

Topological Properties
Globularity: 0.047859	Sterimol/B1: 2.22988	Sterimol/B2: 3.3314	Sterimol/B3: 4.2083
Sterimol/B4: 7.27555	Sterimol/L: 18.6054

Surface and Volume Properties
Accessible surface: 632.776	Positive charged surface: 462.018	Negative charged surface: 170.758	Volume: 337.75
Hydrophobic surface: 574.986	Hydrophilic surface: 57.79

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00801863
CHEMBRIDGE-ZINC04845442