MMsINC Database Search


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MMsINC code: MMs00198192

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C25H22N2O2/c1-3-29-20-13-11-18(12-14-20)24-16-22(21-9-4-5-10-23(21)27-24)25(28)26-19-8-6-7-17(2)15-19/h4-16H,3H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.021 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -7.1901	SlogP: 5.86122	Reactive groups: 0

Topological Properties
Globularity: 0.0189344	Sterimol/B1: 3.34429	Sterimol/B2: 3.4089	Sterimol/B3: 3.52488
Sterimol/B4: 10.5967	Sterimol/L: 19.1787

Surface and Volume Properties
Accessible surface: 693.645	Positive charged surface: 402.439	Negative charged surface: 279.594	Volume: 380.875
Hydrophobic surface: 614.701	Hydrophilic surface: 78.944

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.