MMsINC Database Search


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MMsINC code: MMs02765633

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O(Cc1ccccc1)c1ccccc1C(N(C(=O)c1ccccc1)CC=C)C#N

InChI:

InChI=1/C25H22N2O2/c1-2-17-27(25(28)21-13-7-4-8-14-21)23(18-26)22-15-9-10-16-24(22)29-19-20-11-5-3-6-12-20/h2-16,23H,1,17,19H2/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=263.69 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -5.8848	SlogP: 5.52058	Reactive groups: 0

Topological Properties
Globularity: 0.187934	Sterimol/B1: 2.18816	Sterimol/B2: 3.73642	Sterimol/B3: 4.60237
Sterimol/B4: 10.4297	Sterimol/L: 14.6073

Surface and Volume Properties
Accessible surface: 622.27	Positive charged surface: 341.556	Negative charged surface: 280.715	Volume: 379.75
Hydrophobic surface: 500.04	Hydrophilic surface: 122.23

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.