MMsINC Database Search


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

MMsINC code: MMs00321329

Type: Neutral
Formula: C₂₃H₂₂N₆O

SMILES:

O=C(N1CCN(CC1)c1ncnc2n(ncc12)-c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C23H22N6O/c1-17-7-9-18(10-8-17)23(30)28-13-11-27(12-14-28)21-20-15-26-29(22(20)25-16-24-21)19-5-3-2-4-6-19/h2-10,15-16H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.893 kcal/mol

Physical Properties
Molecular Weight: 398.47 g/mol	logS: -5.74874	SlogP: 3.08632	Reactive groups: 0

Topological Properties
Globularity: 0.0432091	Sterimol/B1: 2.21133	Sterimol/B2: 3.22967	Sterimol/B3: 4.11799
Sterimol/B4: 8.59026	Sterimol/L: 19.5444

Surface and Volume Properties
Accessible surface: 674.16	Positive charged surface: 444.244	Negative charged surface: 226.009	Volume: 381.25
Hydrophobic surface: 565.833	Hydrophilic surface: 108.327

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.