MMsINC Database Search


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

MMsINC code: MMs01151293

Type: Neutral
Formula: C₂₂H₃₀N₆O

SMILES:

O=C(Nc1ccccc1C)N1Cc2c(nc(nc2N2CCN(CC2)CC)C)CC1

InChI:

InChI=1/C22H30N6O/c1-4-26-11-13-27(14-12-26)21-18-15-28(10-9-20(18)23-17(3)24-21)22(29)25-19-8-6-5-7-16(19)2/h5-8H,4,9-15H2,1-3H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.729 kcal/mol

Physical Properties
Molecular Weight: 394.523 g/mol	logS: -3.09512	SlogP: 3.09191	Reactive groups: 0

Topological Properties
Globularity: 0.0900442	Sterimol/B1: 2.53706	Sterimol/B2: 3.19382	Sterimol/B3: 4.48137
Sterimol/B4: 11.1534	Sterimol/L: 15.7715

Surface and Volume Properties
Accessible surface: 688.947	Positive charged surface: 512.146	Negative charged surface: 176.8	Volume: 395.75
Hydrophobic surface: 603.961	Hydrophilic surface: 84.986

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

MMs01151294
COMGENEX-ZINC04605319