MMsINC Database Search


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MMsINC code: MMs00650975

Type: Neutral
Formula: C₂₆H₂₂N₂O₃

SMILES:

O(C(=O)c1ccc(NC(=O)c2cc(nc3c2cccc3)-c2ccccc2C)cc1)CC

InChI:

InChI=1/C26H22N2O3/c1-3-31-26(30)18-12-14-19(15-13-18)27-25(29)22-16-24(20-9-5-4-8-17(20)2)28-23-11-7-6-10-21(22)23/h4-16H,3H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.118 kcal/mol

Physical Properties
Molecular Weight: 410.473 g/mol	logS: -7.52145	SlogP: 5.63922	Reactive groups: 0

Topological Properties
Globularity: 0.0297294	Sterimol/B1: 2.65616	Sterimol/B2: 4.4182	Sterimol/B3: 5.0573
Sterimol/B4: 8.47833	Sterimol/L: 20.1253

Surface and Volume Properties
Accessible surface: 726.28	Positive charged surface: 419.412	Negative charged surface: 297.04	Volume: 399.875
Hydrophobic surface: 622.922	Hydrophilic surface: 103.358

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.