MMsINC Database Search


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MMsINC code: MMs00637272

Type: Neutral
Formula: C₂₄H₂₃NO₃

SMILES:

O(C(=O)c1cc(NC(=O)c2ccccc2CCc2ccccc2)ccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.622 kcal/mol

Physical Properties
Molecular Weight: 373.452 g/mol	logS: -6.55511	SlogP: 4.90074	Reactive groups: 0

Topological Properties
Globularity: 0.080507	Sterimol/B1: 2.9536	Sterimol/B2: 5.07074	Sterimol/B3: 6.6615
Sterimol/B4: 6.87687	Sterimol/L: 16.9705

Surface and Volume Properties
Accessible surface: 683.45	Positive charged surface: 406.323	Negative charged surface: 277.128	Volume: 377
Hydrophobic surface: 607.398	Hydrophilic surface: 76.052

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.