MMsINC Database Search


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MMsINC code: MMs02893908

Type: Ionized
Formula: C₂₅H₂₈NO+

SMILES:

O(CC[NH2+]C)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/p+1/b25-24+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0142 kcal/mol

Physical Properties
Molecular Weight: 358.505 g/mol	logS: -6.6751	SlogP: 4.44499	Reactive groups: 0

Topological Properties
Globularity: 0.0872139	Sterimol/B1: 2.48265	Sterimol/B2: 2.91587	Sterimol/B3: 4.62816
Sterimol/B4: 9.80924	Sterimol/L: 19.3864

Surface and Volume Properties
Accessible surface: 681.605	Positive charged surface: 492.202	Negative charged surface: 189.403	Volume: 395.875
Hydrophobic surface: 598.903	Hydrophilic surface: 82.702

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02893907
PUBCHEM-ZINC02528487