MMsINC Database Search


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MMsINC code: MMs00997135

Type: Neutral
Formula: C₂₅H₂₄N₂O₃

SMILES:

o1c2c(nc1-c1ccc(NC(=O)c3ccc(OCC)cc3)cc1)cc(cc2)C(C)C

InChI:

InChI=1/C25H24N2O3/c1-4-29-21-12-7-17(8-13-21)24(28)26-20-10-5-18(6-11-20)25-27-22-15-19(16(2)3)9-14-23(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)=107.532 kcal/mol

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

Topological Properties
Globularity: 0.0119052	Sterimol/B1: 3.38597	Sterimol/B2: 3.68115	Sterimol/B3: 4.12086
Sterimol/B4: 4.42883	Sterimol/L: 25.0264

Surface and Volume Properties
Accessible surface: 737.603	Positive charged surface: 458.423	Negative charged surface: 279.18	Volume: 397.25
Hydrophobic surface: 587.898	Hydrophilic surface: 149.705

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.