MMsINC Database Search


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MMsINC code: MMs03014455

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

o1cc(c2c1cc(cc2)C)CC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.922 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -7.69339	SlogP: 6.31659	Reactive groups: 0

Topological Properties
Globularity: 0.0892966	Sterimol/B1: 3.80754	Sterimol/B2: 4.1659	Sterimol/B3: 5.53193
Sterimol/B4: 7.36015	Sterimol/L: 18.8835

Surface and Volume Properties
Accessible surface: 675.794	Positive charged surface: 392.609	Negative charged surface: 267.494	Volume: 380.5
Hydrophobic surface: 605.93	Hydrophilic surface: 69.864

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.