MMsINC Database Search


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MMsINC code: MMs01393624

Type: Ionized
Formula: C₂₂H₂₅N₂O₂+

SMILES:

o1cccc1C([NH+](C)C)CNC(=O)c1ccccc1Cc1ccccc1

InChI:

InChI=1/C22H24N2O2/c1-24(2)20(21-13-8-14-26-21)16-23-22(25)19-12-7-6-11-18(19)15-17-9-4-3-5-10-17/h3-14,20H,15-16H2,1-2H3,(H,23,25)/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6553 kcal/mol

Physical Properties
Molecular Weight: 349.454 g/mol	logS: -5.04036	SlogP: 2.58147	Reactive groups: 0

Topological Properties
Globularity: 0.180029	Sterimol/B1: 2.70502	Sterimol/B2: 5.43532	Sterimol/B3: 5.58169
Sterimol/B4: 6.24493	Sterimol/L: 15.4458

Surface and Volume Properties
Accessible surface: 611.394	Positive charged surface: 406.64	Negative charged surface: 204.754	Volume: 364.375
Hydrophobic surface: 556.938	Hydrophilic surface: 54.456

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01393623
ENAMINE-ZINC03357344