MMsINC Database Search


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MMsINC code: MMs00525547

Type: Neutral
Formula: C₂₅H₁₉NO

SMILES:

O=C1Nc2c(c3c(cc2)cccc3)C(C1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C25H19NO/c27-24-16-22(20-12-10-18(11-13-20)17-6-2-1-3-7-17)25-21-9-5-4-8-19(21)14-15-23(25)26-24/h1-15,22H,16H2,(H,26,27)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.558 kcal/mol

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

Topological Properties
Globularity: 0.0930591	Sterimol/B1: 3.42454	Sterimol/B2: 4.29498	Sterimol/B3: 5.76283
Sterimol/B4: 5.84835	Sterimol/L: 16.2028

Surface and Volume Properties
Accessible surface: 575.529	Positive charged surface: 303.727	Negative charged surface: 257.947	Volume: 344.75
Hydrophobic surface: 505.185	Hydrophilic surface: 70.344

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.