MMsINC Database Search


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MMsINC code: MMs02720119

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O(C)c1cc(ccc1)C(NC(=O)c1cc(nc2c1cccc2)-c1ccccc1)C

InChI:

InChI=1/C25H22N2O2/c1-17(19-11-8-12-20(15-19)29-2)26-25(28)22-16-24(18-9-4-3-5-10-18)27-23-14-7-6-13-21(22)23/h3-17H,1-2H3,(H,26,28)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.436 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -6.66022	SlogP: 5.4969	Reactive groups: 0

Topological Properties
Globularity: 0.0502339	Sterimol/B1: 2.20417	Sterimol/B2: 4.44873	Sterimol/B3: 5.53589
Sterimol/B4: 9.73562	Sterimol/L: 17.3732

Surface and Volume Properties
Accessible surface: 689.32	Positive charged surface: 395.676	Negative charged surface: 281.575	Volume: 384.5
Hydrophobic surface: 612.987	Hydrophilic surface: 76.333

Pharmacophoric Properties
Hydrogen bond donors: 1	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.