MMsINC Database Search


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MMsINC code: MMs00743288

Type: Neutral
Formula: C₂₅H₂₄N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3ccc(OCCC)cc3)ccc1)cc(cc2C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.093 kcal/mol

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

Topological Properties
Globularity: 0.0140463	Sterimol/B1: 2.5203	Sterimol/B2: 4.40243	Sterimol/B3: 5.36036
Sterimol/B4: 7.32285	Sterimol/L: 22.8402

Surface and Volume Properties
Accessible surface: 741.423	Positive charged surface: 462.265	Negative charged surface: 279.158	Volume: 396.125
Hydrophobic surface: 638.363	Hydrophilic surface: 103.06

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.