MMsINC Database Search


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MMsINC code: MMs00194925

Type: Neutral
Formula: C₂₄H₂₅NO₃

SMILES:

O(C(=O)C)c1ccc2c(cccc2)c1C(NC(=O)CCC)c1ccc(cc1)C

InChI:

InChI=1/C24H25NO3/c1-4-7-22(27)25-24(19-12-10-16(2)11-13-19)23-20-9-6-5-8-18(20)14-15-21(23)28-17(3)26/h5-6,8-15,24H,4,7H2,1-3H3,(H,25,27)/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.483 kcal/mol

Physical Properties
Molecular Weight: 375.468 g/mol	logS: -6.72858	SlogP: 5.17472	Reactive groups: 0

Topological Properties
Globularity: 0.300662	Sterimol/B1: 2.94353	Sterimol/B2: 5.5326	Sterimol/B3: 6.39153
Sterimol/B4: 7.98248	Sterimol/L: 15.1335

Surface and Volume Properties
Accessible surface: 631.02	Positive charged surface: 371.136	Negative charged surface: 252.806	Volume: 378.625
Hydrophobic surface: 562.349	Hydrophilic surface: 68.671

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.