MMsINC Database Search


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MMsINC code: MMs00724815

Type: Neutral
Formula: C₂₄H₂₃NO₃

SMILES:

O(CCNC(=O)c1ccccc1C(=O)c1ccccc1)c1c(cccc1C)C

InChI:

InChI=1/C24H23NO3/c1-17-9-8-10-18(2)23(17)28-16-15-25-24(27)21-14-7-6-13-20(21)22(26)19-11-4-3-5-12-19/h3-14H,15-16H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.633 kcal/mol

Physical Properties
Molecular Weight: 373.452 g/mol	logS: -5.76948	SlogP: 4.34324	Reactive groups: 0

Topological Properties
Globularity: 0.0783737	Sterimol/B1: 3.46764	Sterimol/B2: 4.41531	Sterimol/B3: 5.32895
Sterimol/B4: 6.84328	Sterimol/L: 17.1392

Surface and Volume Properties
Accessible surface: 655.385	Positive charged surface: 376.21	Negative charged surface: 279.175	Volume: 376.5
Hydrophobic surface: 603.392	Hydrophilic surface: 51.993

Pharmacophoric Properties
Hydrogen bond donors: 1	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.