MMsINC Database Search


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MMsINC code: MMs02248174

Type: Neutral
Formula: C₂₁H₁₆N₂O

SMILES:

O=C(Nc1cc2c(c3c(cc2)cccc3)cc1)c1ccc(N)cc1

InChI:

InChI=1/C21H16N2O/c22-17-9-7-15(8-10-17)21(24)23-18-11-12-20-16(13-18)6-5-14-3-1-2-4-19(14)20/h1-13H,22H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.813 kcal/mol

Physical Properties
Molecular Weight: 312.372 g/mol	logS: -6.83151	SlogP: 4.8275	Reactive groups: 0

Topological Properties
Globularity: 0.00844151	Sterimol/B1: 2.44193	Sterimol/B2: 2.78269	Sterimol/B3: 4.06838
Sterimol/B4: 4.59468	Sterimol/L: 19.2528

Surface and Volume Properties
Accessible surface: 562.134	Positive charged surface: 295.624	Negative charged surface: 244.368	Volume: 306.375
Hydrophobic surface: 464.343	Hydrophilic surface: 97.791

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.