MMsINC Database Search


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MMsINC code: MMs01131305

Type: Neutral
Formula: C₂₃H₃₃N₃O₃

SMILES:

O=C1N(CN(C1)C(=O)CN(C(=O)C1CCCCC1)CCCC)c1cc(ccc1)C

InChI:

InChI=1/C23H33N3O3/c1-3-4-13-24(23(29)19-10-6-5-7-11-19)15-21(27)25-16-22(28)26(17-25)20-12-8-9-18(2)14-20/h8-9,12,14,19H,3-7,10-11,13,15-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9997 kcal/mol

Physical Properties
Molecular Weight: 399.535 g/mol	logS: -4.84112	SlogP: 3.33672	Reactive groups: 0

Topological Properties
Globularity: 0.0803188	Sterimol/B1: 2.4165	Sterimol/B2: 3.46598	Sterimol/B3: 5.01342
Sterimol/B4: 11.2824	Sterimol/L: 18.6617

Surface and Volume Properties
Accessible surface: 717.805	Positive charged surface: 500.747	Negative charged surface: 217.058	Volume: 407.25
Hydrophobic surface: 604.393	Hydrophilic surface: 113.412

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.