MMsINC Database Search


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MMsINC code: MMs01763216

Type: Neutral
Formula: C₂₆H₂₄N₂O₃

SMILES:

O(C)c1ccc(N(C(=O)c2ccc(cc2)C)CC2=Cc3cc(ccc3NC2=O)C)cc1

InChI:

InChI=1/C26H24N2O3/c1-17-4-7-19(8-5-17)26(30)28(22-9-11-23(31-3)12-10-22)16-21-15-20-14-18(2)6-13-24(20)27-25(21)29/h4-15H,16H2,1-3H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.812 kcal/mol

Physical Properties
Molecular Weight: 412.489 g/mol	logS: -6.88134	SlogP: 4.99454	Reactive groups: 0

Topological Properties
Globularity: 0.0939986	Sterimol/B1: 3.2253	Sterimol/B2: 4.37556	Sterimol/B3: 6.55479
Sterimol/B4: 6.82469	Sterimol/L: 16.5181

Surface and Volume Properties
Accessible surface: 678.55	Positive charged surface: 438.216	Negative charged surface: 240.334	Volume: 399.875
Hydrophobic surface: 603.423	Hydrophilic surface: 75.127

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.