MMsINC Database Search


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MMsINC code: MMs00155416

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(C)c1cc(ccc1OC)CCN1C(C)=C(c2ccccc2)C(=O)N=C1C

InChI:

InChI=1/C22H24N2O3/c1-15-21(18-8-6-5-7-9-18)22(25)23-16(2)24(15)13-12-17-10-11-19(26-3)20(14-17)27-4/h5-11,14H,12-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.981 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -4.58175	SlogP: 3.93807	Reactive groups: 0

Topological Properties
Globularity: 0.0362034	Sterimol/B1: 2.7081	Sterimol/B2: 3.87057	Sterimol/B3: 3.89121
Sterimol/B4: 7.0935	Sterimol/L: 17.863

Surface and Volume Properties
Accessible surface: 636.104	Positive charged surface: 422.316	Negative charged surface: 213.788	Volume: 362.875
Hydrophobic surface: 549.329	Hydrophilic surface: 86.775

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.