MMsINC Database Search


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

MMsINC code: MMs03463356

Type: Neutral
Formula: C₂₂H₂₄N₆O

SMILES:

O=C(N1CCN(CC1)c1ncccc1NC(C)C)c1[nH]c2cc(ccc2c1)C#N

InChI:

InChI=1/C22H24N6O/c1-15(2)25-18-4-3-7-24-21(18)27-8-10-28(11-9-27)22(29)20-13-17-6-5-16(14-23)12-19(17)26-20/h3-7,12-13,15,25-26H,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.97 kcal/mol

Physical Properties
Molecular Weight: 388.475 g/mol	logS: -3.59336	SlogP: 3.21728	Reactive groups: 0

Topological Properties
Globularity: 0.106369	Sterimol/B1: 2.20276	Sterimol/B2: 3.93285	Sterimol/B3: 6.38509
Sterimol/B4: 6.71522	Sterimol/L: 17.6666

Surface and Volume Properties
Accessible surface: 686.58	Positive charged surface: 451.857	Negative charged surface: 228.472	Volume: 378.625
Hydrophobic surface: 499.941	Hydrophilic surface: 186.639

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.