MMsINC Database Search


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MMsINC code: MMs01650080

Type: Neutral
Formula: C₂₇H₁₉NO

SMILES:

Oc1ccccc1-c1nc2c(c3c(cc2)cccc3)c(c1)\C=C\c1ccccc1

InChI:

InChI=1/C27H19NO/c29-26-13-7-6-12-23(26)25-18-21(15-14-19-8-2-1-3-9-19)27-22-11-5-4-10-20(22)16-17-24(27)28-25/h1-18,29H/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.5 kcal/mol

Physical Properties
Molecular Weight: 373.455 g/mol	logS: -8.75871	SlogP: 6.931	Reactive groups: 0

Topological Properties
Globularity: 0.0295054	Sterimol/B1: 2.75038	Sterimol/B2: 3.09666	Sterimol/B3: 3.42763
Sterimol/B4: 10.4037	Sterimol/L: 16.5197

Surface and Volume Properties
Accessible surface: 636.742	Positive charged surface: 333.181	Negative charged surface: 280.227	Volume: 375.25
Hydrophobic surface: 582.264	Hydrophilic surface: 54.478

Pharmacophoric Properties
Hydrogen bond donors: 1	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.