MMsINC Database Search


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MMsINC code: MMs02237002

Type: Neutral
Formula: C₂₃H₁₇NO

SMILES:

O=C(Nc1ccccc1-c1ccccc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C23H17NO/c25-23(21-15-8-12-17-11-4-5-13-19(17)21)24-22-16-7-6-14-20(22)18-9-2-1-3-10-18/h1-16H,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.378 kcal/mol

Physical Properties
Molecular Weight: 323.395 g/mol	logS: -7.65913	SlogP: 5.7591	Reactive groups: 0

Topological Properties
Globularity: 0.0345921	Sterimol/B1: 2.53965	Sterimol/B2: 2.73739	Sterimol/B3: 3.40092
Sterimol/B4: 9.39426	Sterimol/L: 15.1577

Surface and Volume Properties
Accessible surface: 567.662	Positive charged surface: 296.907	Negative charged surface: 257.004	Volume: 325.5
Hydrophobic surface: 546.632	Hydrophilic surface: 21.03

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: 1

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Ions/Tautomers related molecules: no related molecules available.