MMsINC Database Search


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

MMsINC code: MMs01808341

Type: Ionized
Formula: C₂₃H₃₂N₅O+

SMILES:

O1CC[NH+](CC1)CCCNC=1n2ncc(c2N=C(C=1)C(C)(C)C)-c1ccccc1

InChI:

InChI=1/C23H31N5O/c1-23(2,3)20-16-21(24-10-7-11-27-12-14-29-15-13-27)28-22(26-20)19(17-25-28)18-8-5-4-6-9-18/h4-6,8-9,16-17,24H,7,10-15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.88 kcal/mol

Physical Properties
Molecular Weight: 394.543 g/mol	logS: -4.43074	SlogP: 2.3755	Reactive groups: 0

Topological Properties
Globularity: 0.0337634	Sterimol/B1: 3.31537	Sterimol/B2: 3.62635	Sterimol/B3: 3.66526
Sterimol/B4: 8.94333	Sterimol/L: 20.6855

Surface and Volume Properties
Accessible surface: 726.609	Positive charged surface: 550.248	Negative charged surface: 176.36	Volume: 414.125
Hydrophobic surface: 615.166	Hydrophilic surface: 111.443

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01808340
IBS-ZINC02225270