MMsINC Database Search


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MMsINC code: MMs01322205

Type: Ionized
Formula: C₂₃H₂₆N₃O+

SMILES:

O=C(N1CCC[NH+](CC1)C)c1cc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C23H25N3O/c1-17-8-10-18(11-9-17)22-16-20(19-6-3-4-7-21(19)24-22)23(27)26-13-5-12-25(2)14-15-26/h3-4,6-11,16H,5,12-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9556 kcal/mol

Physical Properties
Molecular Weight: 360.481 g/mol	logS: -5.10677	SlogP: 2.57082	Reactive groups: 0

Topological Properties
Globularity: 0.0978716	Sterimol/B1: 2.99982	Sterimol/B2: 4.11345	Sterimol/B3: 5.35365
Sterimol/B4: 8.63817	Sterimol/L: 16.9519

Surface and Volume Properties
Accessible surface: 636.678	Positive charged surface: 436.118	Negative charged surface: 192.899	Volume: 375.5
Hydrophobic surface: 552.099	Hydrophilic surface: 84.579

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01322204
ENAMINE-ZINC03236415