MMsINC Database Search


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MMsINC code: MMs00901325

Type: Neutral
Formula: C₂₆H₂₄N₂O₃

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCc1cc(OC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.49 kcal/mol

Physical Properties
Molecular Weight: 412.489 g/mol	logS: -6.7106	SlogP: 5.5055	Reactive groups: 0

Topological Properties
Globularity: 0.0583183	Sterimol/B1: 2.36383	Sterimol/B2: 4.04122	Sterimol/B3: 4.29631
Sterimol/B4: 14.7096	Sterimol/L: 15.8357

Surface and Volume Properties
Accessible surface: 743.3	Positive charged surface: 466.81	Negative charged surface: 264.837	Volume: 408.25
Hydrophobic surface: 643.843	Hydrophilic surface: 99.457

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.