MMsINC Database Search


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MMsINC code: MMs02893907

Type: Neutral
Formula: C₂₅H₂₇NO

SMILES:

O(CCNC)c1ccc(cc1)\C(=C(\CC)/c1ccccc1)\c1ccccc1

InChI:

InChI=1/C25H27NO/c1-3-24(20-10-6-4-7-11-20)25(21-12-8-5-9-13-21)22-14-16-23(17-15-22)27-19-18-26-2/h4-17,26H,3,18-19H2,1-2H3/b25-24+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.786 kcal/mol

Physical Properties
Molecular Weight: 357.497 g/mol	logS: -6.69949	SlogP: 5.47119	Reactive groups: 0

Topological Properties
Globularity: 0.0771181	Sterimol/B1: 2.39555	Sterimol/B2: 2.66649	Sterimol/B3: 5.32328
Sterimol/B4: 9.26676	Sterimol/L: 19.1765

Surface and Volume Properties
Accessible surface: 663.197	Positive charged surface: 470.03	Negative charged surface: 193.167	Volume: 388.125
Hydrophobic surface: 616.542	Hydrophilic surface: 46.655

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02893908
PUBCHEM-ZINC02528487