MMsINC Database Search


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MMsINC code: MMs01646040

Type: Ionized
Formula: C₁₉H₂₅N₂O+

SMILES:

O=C(NCC([NH+](C)C)c1ccccc1)c1cccc(C)c1C

InChI:

InChI=1/C19H24N2O/c1-14-9-8-12-17(15(14)2)19(22)20-13-18(21(3)4)16-10-6-5-7-11-16/h5-12,18H,13H2,1-4H3,(H,20,22)/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7059 kcal/mol

Physical Properties
Molecular Weight: 297.422 g/mol	logS: -4.12025	SlogP: 2.01454	Reactive groups: 0

Topological Properties
Globularity: 0.0887185	Sterimol/B1: 3.23992	Sterimol/B2: 3.37638	Sterimol/B3: 5.13104
Sterimol/B4: 5.99599	Sterimol/L: 16.9707

Surface and Volume Properties
Accessible surface: 565.771	Positive charged surface: 390.999	Negative charged surface: 174.772	Volume: 322.875
Hydrophobic surface: 506.493	Hydrophilic surface: 59.278

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:

MMs01646039
ENAMINE-ZINC05936994