MMsINC Database Search


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MMsINC code: MMs00228565

Type: Neutral
Formula: C₂₅H₁₉NO

SMILES:

O=C1Nc2c(ccc3c2cccc3)C(C1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C25H19NO/c27-24-16-23(20-12-10-18(11-13-20)17-6-2-1-3-7-17)22-15-14-19-8-4-5-9-21(19)25(22)26-24/h1-15,23H,16H2,(H,26,27)/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.55 kcal/mol

Physical Properties
Molecular Weight: 349.433 g/mol	logS: -7.59948	SlogP: 5.9809	Reactive groups: 0

Topological Properties
Globularity: 0.141546	Sterimol/B1: 3.00634	Sterimol/B2: 4.26935	Sterimol/B3: 5.75016
Sterimol/B4: 6.27148	Sterimol/L: 16.902

Surface and Volume Properties
Accessible surface: 600.985	Positive charged surface: 293.947	Negative charged surface: 285.962	Volume: 348.375
Hydrophobic surface: 547.555	Hydrophilic surface: 53.43

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

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Ions/Tautomers related molecules: no related molecules available.