MMsINC Database Search


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MMsINC code: MMs01141865

Type: Neutral
Formula: C₂₂H₃₀N₄O₂

SMILES:

O=C(N(CCC(=O)NC(CCc1ccccc1)C)CCC)c1ncc(nc1)C

InChI:

InChI=1/C22H30N4O2/c1-4-13-26(22(28)20-16-23-18(3)15-24-20)14-12-21(27)25-17(2)10-11-19-8-6-5-7-9-19/h5-9,15-17H,4,10-14H2,1-3H3,(H,25,27)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6638 kcal/mol

Physical Properties
Molecular Weight: 382.508 g/mol	logS: -2.31687	SlogP: 3.16479	Reactive groups: 0

Topological Properties
Globularity: 0.0823961	Sterimol/B1: 1.969	Sterimol/B2: 3.33029	Sterimol/B3: 5.10631
Sterimol/B4: 11.978	Sterimol/L: 17.1936

Surface and Volume Properties
Accessible surface: 713.54	Positive charged surface: 490.781	Negative charged surface: 222.759	Volume: 394.875
Hydrophobic surface: 594.413	Hydrophilic surface: 119.127

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.