MMsINC Database Search


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MMsINC code: MMs01139886

Type: Neutral
Formula: C₂₁H₂₈N₄O₂

SMILES:

O(CCCC)c1ccc(cc1)C(=O)N1Cc2c(nc(nc2N(C)C)C)CC1

InChI:

InChI=1/C21H28N4O2/c1-5-6-13-27-17-9-7-16(8-10-17)21(26)25-12-11-19-18(14-25)20(24(3)4)23-15(2)22-19/h7-10H,5-6,11-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.92 kcal/mol

Physical Properties
Molecular Weight: 368.481 g/mol	logS: -3.75811	SlogP: 3.49479	Reactive groups: 0

Topological Properties
Globularity: 0.0680361	Sterimol/B1: 3.61524	Sterimol/B2: 3.72808	Sterimol/B3: 4.08154
Sterimol/B4: 7.50371	Sterimol/L: 18.0839

Surface and Volume Properties
Accessible surface: 675.145	Positive charged surface: 514.446	Negative charged surface: 160.699	Volume: 374.125
Hydrophobic surface: 593.737	Hydrophilic surface: 81.408

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

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Ions/Tautomers related molecules: no related molecules available.