MMsINC Database Search


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MMsINC code: MMs01887117

Type: Ionized
Formula: C₂₆H₂₉N₂O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1ccccc1)CC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H28N2O/c29-26(28-18-16-27(17-19-28)21-22-10-4-1-5-11-22)20-25(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,25H,16-21H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0012 kcal/mol

Physical Properties
Molecular Weight: 385.531 g/mol	logS: -4.80111	SlogP: 3.4023	Reactive groups: 0

Topological Properties
Globularity: 0.0873943	Sterimol/B1: 3.38733	Sterimol/B2: 5.0601	Sterimol/B3: 5.39115
Sterimol/B4: 6.79692	Sterimol/L: 17.2892

Surface and Volume Properties
Accessible surface: 712.321	Positive charged surface: 467.224	Negative charged surface: 245.097	Volume: 414.25
Hydrophobic surface: 668.56	Hydrophilic surface: 43.761

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:

MMs01887116
IBS-ZINC04589603