MMsINC Database Search


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

MMsINC code: MMs01161131

Type: Ionized
Formula: C₂₂H₂₈N₅O+

SMILES:

O=C(N1CC[NH+](CC1)CC)c1n(nc(c1)-c1n(ccc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C22H27N5O/c1-4-25-12-14-26(15-13-25)22(28)21-16-19(20-6-5-11-24(20)3)23-27(21)18-9-7-17(2)8-10-18/h5-11,16H,4,12-15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0506 kcal/mol

Physical Properties
Molecular Weight: 378.5 g/mol	logS: -3.25653	SlogP: 1.90602	Reactive groups: 0

Topological Properties
Globularity: 0.141873	Sterimol/B1: 2.16532	Sterimol/B2: 2.9339	Sterimol/B3: 7.2864
Sterimol/B4: 8.84824	Sterimol/L: 16.0719

Surface and Volume Properties
Accessible surface: 658.366	Positive charged surface: 448.535	Negative charged surface: 209.831	Volume: 389.5
Hydrophobic surface: 548.037	Hydrophilic surface: 110.329

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:

MMs01161130
COMGENEX-ZINC04793383