MMsINC Database Search


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MMsINC code: MMs01170654

Type: Neutral
Formula: C₂₃H₃₅N₃O₃

SMILES:

O=C1N(CN(C1)C(=O)CN(C(C)C)C(=O)C(CCCC)CC)c1ccc(cc1)C

InChI:

InChI=1/C23H35N3O3/c1-6-8-9-19(7-2)23(29)25(17(3)4)15-21(27)24-14-22(28)26(16-24)20-12-10-18(5)11-13-20/h10-13,17,19H,6-9,14-16H2,1-5H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2776 kcal/mol

Physical Properties
Molecular Weight: 401.551 g/mol	logS: -5.0686	SlogP: 3.58112	Reactive groups: 0

Topological Properties
Globularity: 0.0698051	Sterimol/B1: 2.56256	Sterimol/B2: 4.669	Sterimol/B3: 4.83135
Sterimol/B4: 7.89315	Sterimol/L: 20.622

Surface and Volume Properties
Accessible surface: 728.282	Positive charged surface: 491.728	Negative charged surface: 236.554	Volume: 420.25
Hydrophobic surface: 566.158	Hydrophilic surface: 162.124

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.