MMsINC Database Search


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MMsINC code: MMs00249067

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O=C1Nc2cc(C)c(cc2C=C1CN(C(=O)c1cc(ccc1)C)CCO)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.244 kcal/mol

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

Topological Properties
Globularity: 0.106597	Sterimol/B1: 1.969	Sterimol/B2: 3.48238	Sterimol/B3: 5.21812
Sterimol/B4: 10.0064	Sterimol/L: 16.1259

Surface and Volume Properties
Accessible surface: 627.753	Positive charged surface: 407.028	Negative charged surface: 220.725	Volume: 355.875
Hydrophobic surface: 505.061	Hydrophilic surface: 122.692

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.