MMsINC Database Search


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MMsINC code: MMs00164701

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1ccccc1)Cc1ccccc1)cc(cc2)C

InChI:

InChI=1/C25H22N2O2/c1-18-12-13-23-21(14-18)15-22(24(28)26-23)17-27(16-19-8-4-2-5-9-19)25(29)20-10-6-3-7-11-20/h2-15H,16-17H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.499 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -6.30108	SlogP: 4.93952	Reactive groups: 0

Topological Properties
Globularity: 0.0730906	Sterimol/B1: 3.06689	Sterimol/B2: 4.29293	Sterimol/B3: 5.70688
Sterimol/B4: 6.80359	Sterimol/L: 16.7761

Surface and Volume Properties
Accessible surface: 648.863	Positive charged surface: 364.644	Negative charged surface: 284.219	Volume: 377
Hydrophobic surface: 567.524	Hydrophilic surface: 81.339

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.