MMsINC Database Search


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MMsINC code: MMs00974049

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

O=C1N(Cc2ccccc2)C(Nc2cc(ccc2)C(OCC)=O)c2c1cccc2

InChI:

InChI=1/C24H22N2O3/c1-2-29-24(28)18-11-8-12-19(15-18)25-22-20-13-6-7-14-21(20)23(27)26(22)16-17-9-4-3-5-10-17/h3-15,22,25H,2,16H2,1H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8977 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -5.49579	SlogP: 4.9919	Reactive groups: 0

Topological Properties
Globularity: 0.155341	Sterimol/B1: 3.2356	Sterimol/B2: 4.81479	Sterimol/B3: 5.53038
Sterimol/B4: 7.32551	Sterimol/L: 16.8148

Surface and Volume Properties
Accessible surface: 655.969	Positive charged surface: 389.263	Negative charged surface: 266.707	Volume: 378.875
Hydrophobic surface: 552.084	Hydrophilic surface: 103.885

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.