MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02168626

Type: Ionized
Formula: C₂₃H₂₇N₄O+

SMILES:

O=C(N(C)c1ccccc1)C[NH+]1CCN(CC1)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C23H26N4O/c1-18-16-22(20-10-6-7-11-21(20)24-18)27-14-12-26(13-15-27)17-23(28)25(2)19-8-4-3-5-9-19/h3-11,16H,12-15,17H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.674 kcal/mol

Physical Properties
Molecular Weight: 375.496 g/mol	logS: -4.127	SlogP: 1.91112	Reactive groups: 0

Topological Properties
Globularity: 0.0801836	Sterimol/B1: 2.28347	Sterimol/B2: 4.337	Sterimol/B3: 4.46279
Sterimol/B4: 8.34025	Sterimol/L: 19.3239

Surface and Volume Properties
Accessible surface: 670.34	Positive charged surface: 465.184	Negative charged surface: 201.788	Volume: 388.25
Hydrophobic surface: 604.799	Hydrophilic surface: 65.541

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:

MMs02168625
MAYBRIDGE-ZINC04336346