MMsINC Database Search


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MMsINC code: MMs03958654

Type: Neutral
Formula: C₂₅H₂₄N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3cc(OCC)ccc3)ccc1)cc(cc2)C(C)C

InChI:

InChI=1/C25H24N2O3/c1-4-29-21-10-6-7-18(14-21)24(28)26-20-9-5-8-19(13-20)25-27-22-15-17(16(2)3)11-12-23(22)30-25/h5-16H,4H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.326 kcal/mol

Physical Properties
Molecular Weight: 400.478 g/mol	logS: -8.55249	SlogP: 6.2692	Reactive groups: 0

Topological Properties
Globularity: 0.0196196	Sterimol/B1: 2.1595	Sterimol/B2: 2.96189	Sterimol/B3: 4.18938
Sterimol/B4: 11.292	Sterimol/L: 20.9478

Surface and Volume Properties
Accessible surface: 732.983	Positive charged surface: 456.544	Negative charged surface: 276.439	Volume: 398.25
Hydrophobic surface: 586.915	Hydrophilic surface: 146.068

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.