MMsINC Database Search


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

MMsINC code: MMs03106711

Type: Neutral
Formula: C₂₄H₂₂N₄O

SMILES:

O=C(N(C)C)c1ccc(cc1)-c1cc2c(ncnc2NCc2ccccc2)cc1

InChI:

InChI=1/C24H22N4O/c1-28(2)24(29)19-10-8-18(9-11-19)20-12-13-22-21(14-20)23(27-16-26-22)25-15-17-6-4-3-5-7-17/h3-14,16H,15H2,1-2H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.723 kcal/mol

Physical Properties
Molecular Weight: 382.467 g/mol	logS: -6.47656	SlogP: 4.8771	Reactive groups: 0

Topological Properties
Globularity: 0.0353943	Sterimol/B1: 3.47348	Sterimol/B2: 3.78495	Sterimol/B3: 4.55657
Sterimol/B4: 8.95017	Sterimol/L: 16.8517

Surface and Volume Properties
Accessible surface: 678.189	Positive charged surface: 431.249	Negative charged surface: 230.886	Volume: 380.875
Hydrophobic surface: 564.069	Hydrophilic surface: 114.12

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.