MMsINC Database Search


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MMsINC code: MMs00510422

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

O=C1N(C(Nc2c1cccc2)c1ccc(cc1)C)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C24H22N2O3/c1-3-29-24(28)18-12-14-19(15-13-18)26-22(17-10-8-16(2)9-11-17)25-21-7-5-4-6-20(21)23(26)27/h4-15,22,25H,3H2,1-2H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.793 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -6.02567	SlogP: 5.03832	Reactive groups: 0

Topological Properties
Globularity: 0.104012	Sterimol/B1: 3.03245	Sterimol/B2: 5.31368	Sterimol/B3: 5.52292
Sterimol/B4: 6.30485	Sterimol/L: 18.224

Surface and Volume Properties
Accessible surface: 659.233	Positive charged surface: 402.175	Negative charged surface: 257.058	Volume: 378
Hydrophobic surface: 553.725	Hydrophilic surface: 105.508

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.