MMsINC Database Search


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

MMsINC code: MMs01157198

Type: Neutral
Formula: C₂₀H₂₄N₄O₂

SMILES:

O(C)c1ccc(cc1)C(=O)N1Cc2c(nc(nc2N2CCCC2)C)CC1

InChI:

InChI=1/C20H24N4O2/c1-14-21-18-9-12-24(20(25)15-5-7-16(26-2)8-6-15)13-17(18)19(22-14)23-10-3-4-11-23/h5-8H,3-4,9-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.754 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -3.26629	SlogP: 2.85869	Reactive groups: 0

Topological Properties
Globularity: 0.121731	Sterimol/B1: 2.56888	Sterimol/B2: 5.19791	Sterimol/B3: 5.98588
Sterimol/B4: 6.15001	Sterimol/L: 15.0799

Surface and Volume Properties
Accessible surface: 601.273	Positive charged surface: 449.062	Negative charged surface: 152.211	Volume: 346.625
Hydrophobic surface: 522.267	Hydrophilic surface: 79.006

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.