MMsINC Database Search


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

MMsINC code: MMs01220443

Type: Neutral
Formula: C₂₂H₃₂N₄O

SMILES:

O=C(N1CCN(CC1)CC)c1c(n(nc1CCC)-c1ccccc1)C(C)C

InChI:

InChI=1/C22H32N4O/c1-5-10-19-20(22(27)25-15-13-24(6-2)14-16-25)21(17(3)4)26(23-19)18-11-8-7-9-12-18/h7-9,11-12,17H,5-6,10,13-16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.545 kcal/mol

Physical Properties
Molecular Weight: 368.525 g/mol	logS: -3.70018	SlogP: 3.72587	Reactive groups: 0

Topological Properties
Globularity: 0.235797	Sterimol/B1: 2.29164	Sterimol/B2: 4.44292	Sterimol/B3: 4.96738
Sterimol/B4: 9.68193	Sterimol/L: 15.3161

Surface and Volume Properties
Accessible surface: 637.934	Positive charged surface: 447.434	Negative charged surface: 190.5	Volume: 389
Hydrophobic surface: 536.929	Hydrophilic surface: 101.005

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

MMs01220444
COMGENEX-ZINC06873738