MMsINC Database Search


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

MMsINC code: MMs02480685

Type: Neutral
Formula: C₂₄H₂₈N₄O₂

SMILES:

O=C1N(CCN(C)C)C(=O)c2c3c1c1c(cccc1)c(NCCN(C)C)c3ccc2

InChI:

InChI=1/C24H28N4O2/c1-26(2)13-12-25-22-17-9-6-5-8-16(17)21-20-18(22)10-7-11-19(20)23(29)28(24(21)30)15-14-27(3)4/h5-11,25H,12-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.426 kcal/mol

Physical Properties
Molecular Weight: 404.514 g/mol	logS: -5.28273	SlogP: 3.1241	Reactive groups: 0

Topological Properties
Globularity: 0.0735527	Sterimol/B1: 2.61734	Sterimol/B2: 3.66077	Sterimol/B3: 5.40769
Sterimol/B4: 8.33718	Sterimol/L: 18.8977

Surface and Volume Properties
Accessible surface: 684.858	Positive charged surface: 518.42	Negative charged surface: 145.926	Volume: 400.25
Hydrophobic surface: 613.902	Hydrophilic surface: 70.956

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs02480686
NCID-ZINC05615875