MMsINC Database Search


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MMsINC code: MMs01143530

Type: Neutral
Formula: C₂₃H₃₃N₃O₄

SMILES:

O(CC(=O)N(C(CC)C)CC(=O)N(Cc1n(ccc1)C)CCOC)c1ccccc1

InChI:

InChI=1/C23H33N3O4/c1-5-19(2)26(23(28)18-30-21-11-7-6-8-12-21)17-22(27)25(14-15-29-4)16-20-10-9-13-24(20)3/h6-13,19H,5,14-18H2,1-4H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.023 kcal/mol

Physical Properties
Molecular Weight: 415.534 g/mol	logS: -2.8253	SlogP: 3.3318	Reactive groups: 0

Topological Properties
Globularity: 0.0795044	Sterimol/B1: 2.41414	Sterimol/B2: 4.26647	Sterimol/B3: 5.80935
Sterimol/B4: 8.13497	Sterimol/L: 19.1877

Surface and Volume Properties
Accessible surface: 716.024	Positive charged surface: 496.75	Negative charged surface: 219.274	Volume: 423
Hydrophobic surface: 611.189	Hydrophilic surface: 104.835

Pharmacophoric Properties
Hydrogen bond donors: 0	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.