MMsINC Database Search


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MMsINC code: MMs01020343

Type: Neutral
Formula: C₂₀H₂₄N₄O₂

SMILES:

O(CCCNC(=O)c1c2c(nc(c1)C)n(nc2C)-c1ccccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0981 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -4.80892	SlogP: 3.19374	Reactive groups: 0

Topological Properties
Globularity: 0.0264921	Sterimol/B1: 2.54737	Sterimol/B2: 4.44602	Sterimol/B3: 5.21823
Sterimol/B4: 5.86602	Sterimol/L: 21.9437

Surface and Volume Properties
Accessible surface: 671.395	Positive charged surface: 457.863	Negative charged surface: 208.243	Volume: 353
Hydrophobic surface: 596.759	Hydrophilic surface: 74.636

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

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Ions/Tautomers related molecules: no related molecules available.