MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02244312

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)=108.807 kcal/mol

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

Topological Properties
Globularity: 0.101517	Sterimol/B1: 2.06087	Sterimol/B2: 5.69152	Sterimol/B3: 5.90125
Sterimol/B4: 7.46465	Sterimol/L: 16.7235

Surface and Volume Properties
Accessible surface: 668.807	Positive charged surface: 471.398	Negative charged surface: 197.409	Volume: 388.25
Hydrophobic surface: 622.178	Hydrophilic surface: 46.629

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02244313
NCID-ZINC01588900