MMsINC Database Search


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MMsINC code: MMs03228951

Type: Ionized
Formula: C₁₇H₂₅N₂O+

SMILES:

Oc1c2ncccc2ccc1C([NH+](CC)CC)C(C)C

InChI:

InChI=1/C17H24N2O/c1-5-19(6-2)16(12(3)4)14-10-9-13-8-7-11-18-15(13)17(14)20/h7-12,16,20H,5-6H2,1-4H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8423 kcal/mol

Physical Properties
Molecular Weight: 273.4 g/mol	logS: -2.8437	SlogP: 2.6577	Reactive groups: 0

Topological Properties
Globularity: 0.256559	Sterimol/B1: 2.53675	Sterimol/B2: 2.79426	Sterimol/B3: 6.366
Sterimol/B4: 7.12891	Sterimol/L: 13.3533

Surface and Volume Properties
Accessible surface: 518.289	Positive charged surface: 375.881	Negative charged surface: 137.282	Volume: 298
Hydrophobic surface: 399.784	Hydrophilic surface: 118.505

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03228950
PUBCHEM-ZINC05261324