MMsINC Database Search


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MMsINC code: MMs02725023

Type: Neutral
Formula: C₂₄H₂₀N₂O₃

SMILES:

O(C)c1cc(ccc1)C1NC(=O)NC(=C1C(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H20N2O3/c1-29-19-14-8-13-18(15-19)22-20(23(27)17-11-6-3-7-12-17)21(25-24(28)26-22)16-9-4-2-5-10-16/h2-15,22H,1H3,(H2,25,26,28)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3913 kcal/mol

Physical Properties
Molecular Weight: 384.435 g/mol	logS: -6.01956	SlogP: 4.4388	Reactive groups: 1

Topological Properties
Globularity: 0.236365	Sterimol/B1: 2.63953	Sterimol/B2: 5.54488	Sterimol/B3: 6.37956
Sterimol/B4: 6.79988	Sterimol/L: 15.3191

Surface and Volume Properties
Accessible surface: 631.733	Positive charged surface: 375.577	Negative charged surface: 256.156	Volume: 369.375
Hydrophobic surface: 515.259	Hydrophilic surface: 116.474

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.