MMsINC Database Search


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MMsINC code: MMs00649187

Type: Neutral
Formula: C₂₃H₁₅NO

SMILES:

O=C(Nc1c2c3c4c(cc2)cccc4ccc3cc1)c1ccccc1

InChI:

InChI=1/C23H15NO/c25-23(18-5-2-1-3-6-18)24-20-14-12-17-10-9-15-7-4-8-16-11-13-19(20)22(17)21(15)16/h1-14H,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.254 kcal/mol

Physical Properties
Molecular Weight: 321.379 g/mol	logS: -8.44001	SlogP: 5.8363	Reactive groups: 0

Topological Properties
Globularity: 0.0124012	Sterimol/B1: 2.65783	Sterimol/B2: 2.66095	Sterimol/B3: 4.20509
Sterimol/B4: 6.08084	Sterimol/L: 17.0442

Surface and Volume Properties
Accessible surface: 548.565	Positive charged surface: 267.296	Negative charged surface: 252.654	Volume: 316.875
Hydrophobic surface: 515.807	Hydrophilic surface: 32.758

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: 0

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Ions/Tautomers related molecules: no related molecules available.