MMsINC Database Search


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MMsINC code: MMs00245750

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1ccc(cc1)C)CCO)c(cc(c2)C)C

InChI:

InChI=1/C22H24N2O3/c1-14-4-6-17(7-5-14)22(27)24(8-9-25)13-18-12-19-16(3)10-15(2)11-20(19)23-21(18)26/h4-7,10-12,25H,8-9,13H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.634 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.27848	SlogP: 3.08206	Reactive groups: 0

Topological Properties
Globularity: 0.116951	Sterimol/B1: 2.55276	Sterimol/B2: 2.76198	Sterimol/B3: 6.29089
Sterimol/B4: 8.30536	Sterimol/L: 17.5004

Surface and Volume Properties
Accessible surface: 630.972	Positive charged surface: 407.641	Negative charged surface: 223.331	Volume: 358.625
Hydrophobic surface: 508.259	Hydrophilic surface: 122.713

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