MMsINC Database Search


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MMsINC code: MMs00693226

Type: Neutral
Formula: C₂₅H₂₁N₃O₃

SMILES:

O(c1ncccc1C#N)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C25H21N3O3/c1-4-30-25(29)23-17(3)28(19-9-7-16(2)8-10-19)22-12-11-20(14-21(22)23)31-24-18(15-26)6-5-13-27-24/h5-14H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.149 kcal/mol

Physical Properties
Molecular Weight: 411.461 g/mol	logS: -6.07566	SlogP: 5.48302	Reactive groups: 0

Topological Properties
Globularity: 0.0914691	Sterimol/B1: 2.3656	Sterimol/B2: 4.19887	Sterimol/B3: 5.24799
Sterimol/B4: 10.5945	Sterimol/L: 18.0458

Surface and Volume Properties
Accessible surface: 730.084	Positive charged surface: 439.305	Negative charged surface: 285.67	Volume: 402.75
Hydrophobic surface: 586.748	Hydrophilic surface: 143.336

Pharmacophoric Properties
Hydrogen bond donors: 0	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.