MMsINC Database Search


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

MMsINC code: MMs02734047

Type: Neutral
Formula: C₂₂H₂₆N₄O

SMILES:

O=C(Nc1ccc(cc1)C)Nc1n(nc(c1)C(C)(C)C)-c1ccc(cc1)C

InChI:

InChI=1/C22H26N4O/c1-15-6-10-17(11-7-15)23-21(27)24-20-14-19(22(3,4)5)25-26(20)18-12-8-16(2)9-13-18/h6-14H,1-5H3,(H2,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.61 kcal/mol

Physical Properties
Molecular Weight: 362.477 g/mol	logS: -5.58376	SlogP: 5.43064	Reactive groups: 0

Topological Properties
Globularity: 0.0448457	Sterimol/B1: 3.0565	Sterimol/B2: 4.01829	Sterimol/B3: 6.77187
Sterimol/B4: 7.31618	Sterimol/L: 17.0872

Surface and Volume Properties
Accessible surface: 681.774	Positive charged surface: 413.2	Negative charged surface: 268.575	Volume: 372.625
Hydrophobic surface: 579.251	Hydrophilic surface: 102.523

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.