MMsINC Database Search


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MMsINC code: MMs00907824

Type: Neutral
Formula: C₂₅H₂₄N₂O₃

SMILES:

o1cccc1CNC(=O)c1cc(nc2c1cc(cc2)C(C)C)-c1ccc(OC)cc1

InChI:

InChI=1/C25H24N2O3/c1-16(2)18-8-11-23-21(13-18)22(25(28)26-15-20-5-4-12-30-20)14-24(27-23)17-6-9-19(29-3)10-7-17/h4-14,16H,15H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.545 kcal/mol

Physical Properties
Molecular Weight: 400.478 g/mol	logS: -7.58894	SlogP: 5.8232	Reactive groups: 0

Topological Properties
Globularity: 0.0350062	Sterimol/B1: 2.38497	Sterimol/B2: 4.86266	Sterimol/B3: 6.25879
Sterimol/B4: 8.25447	Sterimol/L: 18.0327

Surface and Volume Properties
Accessible surface: 717.873	Positive charged surface: 432.655	Negative charged surface: 274.398	Volume: 400.625
Hydrophobic surface: 594.9	Hydrophilic surface: 122.973

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.