MMsINC Database Search


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MMsINC code: MMs00112988

Type: Ionized
Formula: C₂₀H₂₅N₂O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)Cc1ccc(cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1617 kcal/mol

Physical Properties
Molecular Weight: 325.432 g/mol	logS: -4.18384	SlogP: 0.92737	Reactive groups: 0

Topological Properties
Globularity: 0.0407955	Sterimol/B1: 3.1571	Sterimol/B2: 3.34448	Sterimol/B3: 3.80095
Sterimol/B4: 6.76211	Sterimol/L: 19.6777

Surface and Volume Properties
Accessible surface: 630.871	Positive charged surface: 450.457	Negative charged surface: 175.202	Volume: 342.25
Hydrophobic surface: 554.069	Hydrophilic surface: 76.802

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

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Parent related molecule:

MMs00112987
ASINEX-ZINC00299067