MMsINC Database Search


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MMsINC code: MMs00993825

Type: Neutral
Formula: C₂₅H₂₄N₂O₃

SMILES:

o1c2c(nc1-c1cccc(NC(=O)c3ccc(OCCC)cc3)c1C)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.333 kcal/mol

Physical Properties
Molecular Weight: 400.478 g/mol	logS: -7.88429	SlogP: 6.15274	Reactive groups: 0

Topological Properties
Globularity: 0.0141826	Sterimol/B1: 2.49451	Sterimol/B2: 2.72562	Sterimol/B3: 3.47509
Sterimol/B4: 9.56537	Sterimol/L: 21.7653

Surface and Volume Properties
Accessible surface: 725.384	Positive charged surface: 442.252	Negative charged surface: 283.132	Volume: 392.125
Hydrophobic surface: 637.087	Hydrophilic surface: 88.297

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.