MMsINC Database Search


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MMsINC code: MMs01160238

Type: Neutral
Formula: C₂₄H₂₇N₃O₃

SMILES:

O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)N1CCC(CC1)C)-c1ccc(OC)cc1

InChI:

InChI=1/C24H27N3O3/c1-17-11-13-26(14-12-17)24(28)23-16-22(18-5-4-6-21(15-18)30-3)25-27(23)19-7-9-20(29-2)10-8-19/h4-10,15-17H,11-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.451 kcal/mol

Physical Properties
Molecular Weight: 405.498 g/mol	logS: -5.49716	SlogP: 4.4286	Reactive groups: 0

Topological Properties
Globularity: 0.0561636	Sterimol/B1: 2.25264	Sterimol/B2: 2.27737	Sterimol/B3: 5.1666
Sterimol/B4: 12.4695	Sterimol/L: 16.5703

Surface and Volume Properties
Accessible surface: 707.112	Positive charged surface: 498.256	Negative charged surface: 208.856	Volume: 398.875
Hydrophobic surface: 626.18	Hydrophilic surface: 80.932

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.