MMsINC Database Search


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MMsINC code: MMs00696812

Type: Neutral
Formula: C₂₅H₂₅NO₃

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)\C=C\c2ccc(OCCC)cc2)cc1

InChI:

InChI=1/C25H25NO3/c1-2-18-28-23-13-8-20(9-14-23)10-17-25(27)26-22-11-15-24(16-12-22)29-19-21-6-4-3-5-7-21/h3-17H,2,18-19H2,1H3,(H,26,27)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.312 kcal/mol

Physical Properties
Molecular Weight: 387.479 g/mol	logS: -6.25833	SlogP: 5.9727	Reactive groups: 0

Topological Properties
Globularity: 0.0122942	Sterimol/B1: 2.06839	Sterimol/B2: 3.32178	Sterimol/B3: 3.51345
Sterimol/B4: 6.85729	Sterimol/L: 26.6737

Surface and Volume Properties
Accessible surface: 754.586	Positive charged surface: 448.14	Negative charged surface: 306.447	Volume: 396.875
Hydrophobic surface: 667.756	Hydrophilic surface: 86.83

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.