MMsINC Database Search


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

MMsINC code: MMs01178175

Type: Neutral
Formula: C₂₂H₂₆N₄O

SMILES:

O=C(N(Cc1ccccc1-c1ccccc1)Cc1nccn1C)CN(C)C

InChI:

InChI=1/C22H26N4O/c1-24(2)17-22(27)26(16-21-23-13-14-25(21)3)15-19-11-7-8-12-20(19)18-9-5-4-6-10-18/h4-14H,15-17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.77 kcal/mol

Physical Properties
Molecular Weight: 362.477 g/mol	logS: -3.84724	SlogP: 4.0695	Reactive groups: 0

Topological Properties
Globularity: 0.347953	Sterimol/B1: 4.66066	Sterimol/B2: 4.79356	Sterimol/B3: 6.11746
Sterimol/B4: 7.96694	Sterimol/L: 13.7784

Surface and Volume Properties
Accessible surface: 642.036	Positive charged surface: 466.337	Negative charged surface: 172.217	Volume: 377.625
Hydrophobic surface: 591.063	Hydrophilic surface: 50.973

Pharmacophoric Properties
Hydrogen bond donors: 0	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.