MMsINC Database Search


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MMsINC code: MMs01162996

Type: Neutral
Formula: C₂₃H₃₃N₃O₄

SMILES:

O(C)c1ccc(cc1)C(=O)N(C(CC)C)CC(=O)N(Cc1n(ccc1)C)CCOC

InChI:

InChI=1/C23H33N3O4/c1-6-18(2)26(23(28)19-9-11-21(30-5)12-10-19)17-22(27)25(14-15-29-4)16-20-8-7-13-24(20)3/h7-13,18H,6,14-17H2,1-5H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.814 kcal/mol

Physical Properties
Molecular Weight: 415.534 g/mol	logS: -2.79886	SlogP: 3.5752	Reactive groups: 0

Topological Properties
Globularity: 0.115093	Sterimol/B1: 2.51761	Sterimol/B2: 3.35554	Sterimol/B3: 5.1474
Sterimol/B4: 9.91928	Sterimol/L: 17.4856

Surface and Volume Properties
Accessible surface: 698.919	Positive charged surface: 519.451	Negative charged surface: 179.467	Volume: 421.25
Hydrophobic surface: 600.324	Hydrophilic surface: 98.595

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.