MMsINC Database Search


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MMsINC code: MMs00814316

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O(CC)c1cc(ccc1O)C(c1c2c([nH]c1)cccc2)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C25H22N2O2/c1-2-29-24-13-16(11-12-23(24)28)25(19-14-26-21-9-5-3-7-17(19)21)20-15-27-22-10-6-4-8-18(20)22/h3-15,25-28H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.078 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -5.42571	SlogP: 5.9337	Reactive groups: 0

Topological Properties
Globularity: 0.423223	Sterimol/B1: 2.84107	Sterimol/B2: 6.4974	Sterimol/B3: 7.27233
Sterimol/B4: 7.48515	Sterimol/L: 12.9658

Surface and Volume Properties
Accessible surface: 663.906	Positive charged surface: 391.46	Negative charged surface: 262.906	Volume: 378.75
Hydrophobic surface: 509.479	Hydrophilic surface: 154.427

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.