MMsINC Database Search


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MMsINC code: MMs01147973

Type: Neutral
Formula: C₂₂H₂₈N₄O₂

SMILES:

O(C)c1ccc(cc1)CC(=O)N1Cc2c(nc(nc2N2CCCCC2)C)CC1

InChI:

InChI=1/C22H28N4O2/c1-16-23-20-10-13-26(21(27)14-17-6-8-18(28-2)9-7-17)15-19(20)22(24-16)25-11-4-3-5-12-25/h6-9H,3-5,10-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6632 kcal/mol

Physical Properties
Molecular Weight: 380.492 g/mol	logS: -3.52953	SlogP: 3.17766	Reactive groups: 0

Topological Properties
Globularity: 0.0765273	Sterimol/B1: 2.60348	Sterimol/B2: 3.00917	Sterimol/B3: 5.11522
Sterimol/B4: 9.27258	Sterimol/L: 18.1177

Surface and Volume Properties
Accessible surface: 676.316	Positive charged surface: 521.264	Negative charged surface: 155.053	Volume: 381.125
Hydrophobic surface: 606.269	Hydrophilic surface: 70.047

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.