MMsINC Database Search


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MMsINC code: MMs01390017

Type: Ionized
Formula: C₂₅H₂₅N₂O+

SMILES:

O=C(C[NH+](Cc1ccccc1)Cc1ccccc1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C25H24N2O/c1-19-25(22-14-8-9-15-23(22)26-19)24(28)18-27(16-20-10-4-2-5-11-20)17-21-12-6-3-7-13-21/h2-15,26H,16-18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2225 kcal/mol

Physical Properties
Molecular Weight: 369.488 g/mol	logS: -5.70238	SlogP: 4.47712	Reactive groups: 0

Topological Properties
Globularity: 0.201155	Sterimol/B1: 2.16854	Sterimol/B2: 2.4541	Sterimol/B3: 6.5639
Sterimol/B4: 9.6499	Sterimol/L: 16.5807

Surface and Volume Properties
Accessible surface: 667.33	Positive charged surface: 390.141	Negative charged surface: 271.322	Volume: 389.625
Hydrophobic surface: 618.755	Hydrophilic surface: 48.575

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01390016
ENAMINE-ZINC03351662