MMsINC Database Search


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MMsINC code: MMs01699877

Type: Neutral
Formula: C₂₅H₂₄N₂O₃

SMILES:

O1c2c(c3c(cc2)cccc3)C(=CC1=O)CNc1ccc(cc1)C(=O)N(CC)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.322 kcal/mol

Physical Properties
Molecular Weight: 400.478 g/mol	logS: -6.94383	SlogP: 4.7363	Reactive groups: 0

Topological Properties
Globularity: 0.0689699	Sterimol/B1: 2.38421	Sterimol/B2: 5.30703	Sterimol/B3: 5.82593
Sterimol/B4: 6.45987	Sterimol/L: 18.5275

Surface and Volume Properties
Accessible surface: 660.888	Positive charged surface: 388.761	Negative charged surface: 262.899	Volume: 391.125
Hydrophobic surface: 513.134	Hydrophilic surface: 147.754

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.