MMsINC Database Search


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MMsINC code: MMs02288297

Type: Neutral
Formula: C₂₄H₂₂N₂O₂

SMILES:

O(C(=O)N(C(C#N)(C)c1ccccc1)CCc1ccccc1)c1ccccc1

InChI:

InChI=1/C24H22N2O2/c1-24(19-25,21-13-7-3-8-14-21)26(18-17-20-11-5-2-6-12-20)23(27)28-22-15-9-4-10-16-22/h2-16H,17-18H2,1H3/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.401 kcal/mol

Physical Properties
Molecular Weight: 370.452 g/mol	logS: -5.76812	SlogP: 5.48055	Reactive groups: 0

Topological Properties
Globularity: 0.131651	Sterimol/B1: 2.03474	Sterimol/B2: 5.31904	Sterimol/B3: 6.56206
Sterimol/B4: 7.31169	Sterimol/L: 15.7221

Surface and Volume Properties
Accessible surface: 634.285	Positive charged surface: 329.868	Negative charged surface: 304.417	Volume: 376.375
Hydrophobic surface: 563.637	Hydrophilic surface: 70.648

Pharmacophoric Properties
Hydrogen bond donors: 0	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.