MMsINC Database Search


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MMsINC code: MMs01372304

Type: Neutral
Formula: C₂₅H₂₅NO₃

SMILES:

O(CCCC(=O)NC(c1ccccc1)c1ccccc1)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C25H25NO3/c1-19(27)20-14-16-23(17-15-20)29-18-8-13-24(28)26-25(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-12,14-17,25H,8,13,18H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5865 kcal/mol

Physical Properties
Molecular Weight: 387.479 g/mol	logS: -5.53959	SlogP: 5.0495	Reactive groups: 0

Topological Properties
Globularity: 0.0552149	Sterimol/B1: 3.51627	Sterimol/B2: 4.27481	Sterimol/B3: 5.0359
Sterimol/B4: 6.98482	Sterimol/L: 20.3681

Surface and Volume Properties
Accessible surface: 716.768	Positive charged surface: 418.064	Negative charged surface: 298.705	Volume: 395.375
Hydrophobic surface: 638.033	Hydrophilic surface: 78.735

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.