MMsINC Database Search


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

MMsINC code: MMs01294496

Type: Neutral
Formula: C₂₂H₂₂N₄O

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)c1ccc(-n2nc(cc2C)C)cc1

InChI:

InChI=1/C22H22N4O/c1-15-13-16(2)26(25-15)19-9-7-17(8-10-19)22(27)23-12-11-18-14-24-21-6-4-3-5-20(18)21/h3-10,13-14,24H,11-12H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3559 kcal/mol

Physical Properties
Molecular Weight: 358.445 g/mol	logS: -4.43097	SlogP: 3.94291	Reactive groups: 0

Topological Properties
Globularity: 0.0397147	Sterimol/B1: 2.42759	Sterimol/B2: 3.38591	Sterimol/B3: 4.21368
Sterimol/B4: 6.60939	Sterimol/L: 21.0902

Surface and Volume Properties
Accessible surface: 662.067	Positive charged surface: 391.92	Negative charged surface: 266.12	Volume: 359.375
Hydrophobic surface: 554.399	Hydrophilic surface: 107.668

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.