MMsINC Database Search


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

MMsINC code: MMs00904320

Type: Neutral
Formula: C₂₂H₂₀N₄O

SMILES:

O=C(NCc1cccnc1)c1cc2ncn(c2cc1)-c1ccc(cc1)CC

InChI:

InChI=1/C22H20N4O/c1-2-16-5-8-19(9-6-16)26-15-25-20-12-18(7-10-21(20)26)22(27)24-14-17-4-3-11-23-13-17/h3-13,15H,2,14H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0666 kcal/mol

Physical Properties
Molecular Weight: 356.429 g/mol	logS: -5.16748	SlogP: 4.17927	Reactive groups: 0

Topological Properties
Globularity: 0.0319722	Sterimol/B1: 2.92135	Sterimol/B2: 3.55423	Sterimol/B3: 4.27769
Sterimol/B4: 7.39238	Sterimol/L: 19.0537

Surface and Volume Properties
Accessible surface: 659.011	Positive charged surface: 419.577	Negative charged surface: 239.434	Volume: 354.625
Hydrophobic surface: 541.872	Hydrophilic surface: 117.139

Pharmacophoric Properties
Hydrogen bond donors: 1	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.