MMsINC Database Search


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MMsINC code: MMs00091853

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O=C1N(c2c3c1cccc3ccc2)CC(=O)Nc1c(cccc1C)C

InChI:

InChI=1/C21H18N2O2/c1-13-6-3-7-14(2)20(13)22-18(24)12-23-17-11-5-9-15-8-4-10-16(19(15)17)21(23)25/h3-11H,12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.843 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -5.79863	SlogP: 4.05554	Reactive groups: 0

Topological Properties
Globularity: 0.100646	Sterimol/B1: 2.43552	Sterimol/B2: 3.7219	Sterimol/B3: 4.31745
Sterimol/B4: 7.70436	Sterimol/L: 15.3468

Surface and Volume Properties
Accessible surface: 560.035	Positive charged surface: 320.969	Negative charged surface: 229.529	Volume: 322.5
Hydrophobic surface: 493.526	Hydrophilic surface: 66.509

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.