MMsINC Database Search


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MMsINC code: MMs01312469

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O(C(=O)Cc1ccc(cc1)-c1ccccc1)CC(=O)N(CCC#N)c1ccccc1

InChI:

InChI=1/C25H22N2O3/c26-16-7-17-27(23-10-5-2-6-11-23)24(28)19-30-25(29)18-20-12-14-22(15-13-20)21-8-3-1-4-9-21/h1-6,8-15H,7,17-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.007 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -6.40419	SlogP: 4.38615	Reactive groups: 1

Topological Properties
Globularity: 0.0479628	Sterimol/B1: 3.54761	Sterimol/B2: 4.01277	Sterimol/B3: 5.41417
Sterimol/B4: 5.84476	Sterimol/L: 22.5009

Surface and Volume Properties
Accessible surface: 729.82	Positive charged surface: 396.25	Negative charged surface: 322.755	Volume: 396.375
Hydrophobic surface: 581.811	Hydrophilic surface: 148.009

Pharmacophoric Properties
Hydrogen bond donors: 0	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.