MMsINC Database Search


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MMsINC code: MMs01981604

Type: Neutral
Formula: C₂₄H₂₀N₂O₂

SMILES:

O1c2c(cc(cc2)C)C(c2c1cccc2)C1C(=NN(C1=O)c1ccccc1)C

InChI:

InChI=1/C24H20N2O2/c1-15-12-13-21-19(14-15)23(18-10-6-7-11-20(18)28-21)22-16(2)25-26(24(22)27)17-8-4-3-5-9-17/h3-14,22-23H,1-2H3/t22-,23+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.374 kcal/mol

Physical Properties
Molecular Weight: 368.436 g/mol	logS: -6.4264	SlogP: 5.27152	Reactive groups: 0

Topological Properties
Globularity: 0.369755	Sterimol/B1: 2.35281	Sterimol/B2: 3.71863	Sterimol/B3: 7.0103
Sterimol/B4: 9.46792	Sterimol/L: 14.5503

Surface and Volume Properties
Accessible surface: 589.837	Positive charged surface: 343.24	Negative charged surface: 246.597	Volume: 360.25
Hydrophobic surface: 563.922	Hydrophilic surface: 25.915

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.