MMsINC Database Search


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MMsINC code: MMs03254311

Type: Ionized
Formula: C₂₁H₂₇N₂O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1ccccc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C21H26N2O/c1-17(2)19-8-10-20(11-9-19)21(24)23-14-12-22(13-15-23)16-18-6-4-3-5-7-18/h3-11,17H,12-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2081 kcal/mol

Physical Properties
Molecular Weight: 323.46 g/mol	logS: -4.71962	SlogP: 2.6173	Reactive groups: 0

Topological Properties
Globularity: 0.0656967	Sterimol/B1: 2.85421	Sterimol/B2: 3.06851	Sterimol/B3: 4.33136
Sterimol/B4: 7.84507	Sterimol/L: 17.5957

Surface and Volume Properties
Accessible surface: 624.661	Positive charged surface: 438.787	Negative charged surface: 185.874	Volume: 348.75
Hydrophobic surface: 534.913	Hydrophilic surface: 89.748

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

MMs03254310
PUBCHEM-ZINC05384749