MMsINC Database Search


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MMsINC code: MMs00254702

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

Oc1ccc(cc1)C1C2=C(Nc3c1c1c(nccc1)cc3)CCCC2=O

InChI:

InChI=1/C22H18N2O2/c25-14-8-6-13(7-9-14)20-21-15-3-2-12-23-16(15)10-11-18(21)24-17-4-1-5-19(26)22(17)20/h2-3,6-12,20,24-25H,1,4-5H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8136 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -4.26102	SlogP: 4.5049	Reactive groups: 1

Topological Properties
Globularity: 0.256936	Sterimol/B1: 2.56603	Sterimol/B2: 4.92265	Sterimol/B3: 6.00113
Sterimol/B4: 7.01708	Sterimol/L: 14.2169

Surface and Volume Properties
Accessible surface: 557.72	Positive charged surface: 356.638	Negative charged surface: 197.182	Volume: 325.25
Hydrophobic surface: 439.913	Hydrophilic surface: 117.807

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.