MMsINC Database Search


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MMsINC code: MMs03965325

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

o1cccc1CN1C(c2c(cccc2)C1=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H16N2O2/c24-21-17-9-2-1-8-16(17)20(23(21)13-14-6-5-11-25-14)18-12-22-19-10-4-3-7-15(18)19/h1-12,20,22H,13H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3371 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -5.12469	SlogP: 4.8682	Reactive groups: 0

Topological Properties
Globularity: 0.225272	Sterimol/B1: 2.50367	Sterimol/B2: 3.55069	Sterimol/B3: 5.99195
Sterimol/B4: 8.39229	Sterimol/L: 14.5277

Surface and Volume Properties
Accessible surface: 564.434	Positive charged surface: 290.413	Negative charged surface: 271.242	Volume: 316.25
Hydrophobic surface: 479.879	Hydrophilic surface: 84.555

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.