MMsINC Database Search


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MMsINC code: MMs02315910

Type: Neutral
Formula: C₂₅H₂₀N₂O₃

SMILES:

O(C)c1cc(C)c(NC(=O)c2cc3c(cc2O)c2[nH]c4c(c2cc3)cccc4)cc1

InChI:

InChI=1/C25H20N2O3/c1-14-11-16(30-2)8-10-21(14)27-25(29)20-12-15-7-9-18-17-5-3-4-6-22(17)26-24(18)19(15)13-23(20)28/h3-13,26,28H,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.013 kcal/mol

Physical Properties
Molecular Weight: 396.446 g/mol	logS: -7.21823	SlogP: 5.74922	Reactive groups: 0

Topological Properties
Globularity: 0.0100095	Sterimol/B1: 2.11727	Sterimol/B2: 2.18464	Sterimol/B3: 3.87222
Sterimol/B4: 7.48831	Sterimol/L: 22.1321

Surface and Volume Properties
Accessible surface: 666.411	Positive charged surface: 386.45	Negative charged surface: 257.081	Volume: 377
Hydrophobic surface: 575.527	Hydrophilic surface: 90.884

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.