MMsINC Database Search


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MMsINC code: MMs03134534

Type: Neutral
Formula: C₂₂H₃₀N₄O₃

SMILES:

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

InChI:

InChI=1/C22H30N4O3/c1-17(9-10-19-7-5-4-6-8-19)25-21(27)11-12-26(13-14-29-3)22(28)20-16-23-18(2)15-24-20/h4-8,15-17H,9-14H2,1-3H3,(H,25,27)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.027 kcal/mol

Physical Properties
Molecular Weight: 398.507 g/mol	logS: -1.93053	SlogP: 2.40119	Reactive groups: 0

Topological Properties
Globularity: 0.038725	Sterimol/B1: 2.19051	Sterimol/B2: 3.14293	Sterimol/B3: 4.08795
Sterimol/B4: 9.91406	Sterimol/L: 20.2706

Surface and Volume Properties
Accessible surface: 748.788	Positive charged surface: 550.112	Negative charged surface: 198.675	Volume: 407.625
Hydrophobic surface: 643.51	Hydrophilic surface: 105.278

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.