MMsINC Database Search


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MMsINC code: MMs00136377

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O=C1N(c2c3c1cccc3ccc2)CC(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C21H18N2O2/c1-13-6-3-10-17(14(13)2)22-19(24)12-23-18-11-5-8-15-7-4-9-16(20(15)18)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)=119.265 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -6.11208	SlogP: 4.05554	Reactive groups: 0

Topological Properties
Globularity: 0.0828574	Sterimol/B1: 2.81962	Sterimol/B2: 4.66105	Sterimol/B3: 4.78315
Sterimol/B4: 4.86962	Sterimol/L: 16.8366

Surface and Volume Properties
Accessible surface: 571.134	Positive charged surface: 324.318	Negative charged surface: 237.66	Volume: 320.875
Hydrophobic surface: 500.913	Hydrophilic surface: 70.221

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.