MMsINC Database Search


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MMsINC code: MMs01643844

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

O(CC(=O)N1N=C(CC1c1ccc(OC)cc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H22N2O3/c1-28-20-14-12-19(13-15-20)23-16-22(18-8-4-2-5-9-18)25-26(23)24(27)17-29-21-10-6-3-7-11-21/h2-15,23H,16-17H2,1H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.345 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -5.65682	SlogP: 4.5474	Reactive groups: 0

Topological Properties
Globularity: 0.131987	Sterimol/B1: 2.05224	Sterimol/B2: 2.45206	Sterimol/B3: 6.47083
Sterimol/B4: 13.2214	Sterimol/L: 15.7941

Surface and Volume Properties
Accessible surface: 693.678	Positive charged surface: 424.116	Negative charged surface: 269.562	Volume: 380.5
Hydrophobic surface: 639.173	Hydrophilic surface: 54.505

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