MMsINC Database Search


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MMsINC code: MMs00662282

Type: Neutral
Formula: C₂₄H₁₉NO₃

SMILES:

O1c2c(C=C(c3ccc(NC(=O)c4ccc(cc4C)C)cc3)C1=O)cccc2

InChI:

InChI=1/C24H19NO3/c1-15-7-12-20(16(2)13-15)23(26)25-19-10-8-17(9-11-19)21-14-18-5-3-4-6-22(18)28-24(21)27/h3-14H,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.58 kcal/mol

Physical Properties
Molecular Weight: 369.42 g/mol	logS: -7.46632	SlogP: 5.01534	Reactive groups: 0

Topological Properties
Globularity: 0.0335676	Sterimol/B1: 3.67138	Sterimol/B2: 3.74502	Sterimol/B3: 4.63136
Sterimol/B4: 4.9645	Sterimol/L: 21.5827

Surface and Volume Properties
Accessible surface: 646.002	Positive charged surface: 361.372	Negative charged surface: 284.63	Volume: 359.625
Hydrophobic surface: 564.909	Hydrophilic surface: 81.093

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.