MMsINC Database Search


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MMsINC code: MMs01721434

Type: Ionized
Formula: C₂₀H₂₅N₂O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1ccccc1)c1cccc(C)c1C

InChI:

InChI=1/C20H24N2O/c1-16-7-6-10-19(17(16)2)20(23)22-13-11-21(12-14-22)15-18-8-4-3-5-9-18/h3-10H,11-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8587 kcal/mol

Physical Properties
Molecular Weight: 309.433 g/mol	logS: -4.1631	SlogP: 2.11074	Reactive groups: 0

Topological Properties
Globularity: 0.131938	Sterimol/B1: 2.97273	Sterimol/B2: 3.12096	Sterimol/B3: 5.87666
Sterimol/B4: 6.93534	Sterimol/L: 15.7422

Surface and Volume Properties
Accessible surface: 584.984	Positive charged surface: 392.501	Negative charged surface: 192.483	Volume: 334
Hydrophobic surface: 537.985	Hydrophilic surface: 46.999

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:

MMs01721433
ENAMINE-ZINC07058816