MMsINC Database Search


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MMsINC code: MMs00894198

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O=C1N(C=C(c2c1cccc2)C(=O)NCCCC)c1cc(C)c(cc1)C

InChI:

InChI=1/C22H24N2O2/c1-4-5-12-23-21(25)20-14-24(17-11-10-15(2)16(3)13-17)22(26)19-9-7-6-8-18(19)20/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.767 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.81805	SlogP: 4.22104	Reactive groups: 0

Topological Properties
Globularity: 0.0608363	Sterimol/B1: 2.49811	Sterimol/B2: 3.85517	Sterimol/B3: 3.94895
Sterimol/B4: 11.5947	Sterimol/L: 16.0324

Surface and Volume Properties
Accessible surface: 652.662	Positive charged surface: 409.591	Negative charged surface: 243.071	Volume: 355.375
Hydrophobic surface: 565.23	Hydrophilic surface: 87.432

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.