MMsINC Database Search


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MMsINC code: MMs01894075

Type: Ionized
Formula: C₂₁H₂₃N₂O+

SMILES:

O=C(C[NH+]1CCc2c(C1)cccc2)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C21H22N2O/c1-15-21(18-9-5-6-10-19(18)22(15)2)20(24)14-23-12-11-16-7-3-4-8-17(16)13-23/h3-10H,11-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1158 kcal/mol

Physical Properties
Molecular Weight: 319.428 g/mol	logS: -4.01236	SlogP: 2.93619	Reactive groups: 0

Topological Properties
Globularity: 0.0569954	Sterimol/B1: 2.24086	Sterimol/B2: 2.82207	Sterimol/B3: 4.30904
Sterimol/B4: 8.3012	Sterimol/L: 16.8381

Surface and Volume Properties
Accessible surface: 590.553	Positive charged surface: 382.253	Negative charged surface: 202.734	Volume: 335.875
Hydrophobic surface: 547.596	Hydrophilic surface: 42.957

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:

MMs01894074
IBS-ZINC04794760