MMsINC Database Search


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MMsINC code: MMs01361347

Type: Neutral
Formula: C₂₆H₂₅NO₃

SMILES:

O(C(=O)c1ccc(cc1)\C=C\C(=O)NCCC(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C26H25NO3/c1-30-26(29)23-15-12-20(13-16-23)14-17-25(28)27-19-18-24(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-17,24H,18-19H2,1H3,(H,27,28)/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.175 kcal/mol

Physical Properties
Molecular Weight: 399.49 g/mol	logS: -6.09216	SlogP: 4.8248	Reactive groups: 0

Topological Properties
Globularity: 0.0455408	Sterimol/B1: 3.76018	Sterimol/B2: 4.00468	Sterimol/B3: 4.7888
Sterimol/B4: 7.56937	Sterimol/L: 21.1748

Surface and Volume Properties
Accessible surface: 741.18	Positive charged surface: 444.697	Negative charged surface: 296.483	Volume: 406
Hydrophobic surface: 650.885	Hydrophilic surface: 90.295

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.