MMsINC Database Search


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

MMsINC code: MMs03313698

Type: Neutral
Formula: C₂₄H₃₀N₆O

SMILES:

O=C1c2c3n(-c4c1cccc4)cnc3ccc2NCCCN1CCN(CC1)CCCN

InChI:

InChI=1/C24H30N6O/c25-9-3-11-28-13-15-29(16-14-28)12-4-10-26-19-7-8-20-23-22(19)24(31)18-5-1-2-6-21(18)30(23)17-27-20/h1-2,5-8,17,26H,3-4,9-16,25H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.073 kcal/mol

Physical Properties
Molecular Weight: 418.545 g/mol	logS: -3.78574	SlogP: 2.3383	Reactive groups: 0

Topological Properties
Globularity: 0.0223421	Sterimol/B1: 2.53495	Sterimol/B2: 3.06853	Sterimol/B3: 4.20741
Sterimol/B4: 9.45715	Sterimol/L: 21.4474

Surface and Volume Properties
Accessible surface: 740.233	Positive charged surface: 553.952	Negative charged surface: 186.281	Volume: 415.125
Hydrophobic surface: 598.962	Hydrophilic surface: 141.271

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs03313700
PUBCHEM-ZINC05582309