MMsINC Database Search


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MMsINC code: MMs03032476

Type: Neutral
Formula: C₂₅H₂₃NO₂

SMILES:

OCC(NCc1c2c3c(c4c5c2cccc5ccc4)cccc3cc1)(CO)C

InChI:

InChI=1/C25H23NO2/c1-25(14-27,15-28)26-13-18-12-11-17-7-3-9-20-19-8-2-5-16-6-4-10-21(22(16)19)24(18)23(17)20/h2-12,26-28H,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.189 kcal/mol

Physical Properties
Molecular Weight: 369.464 g/mol	logS: -8.01053	SlogP: 4.8365	Reactive groups: 0

Topological Properties
Globularity: 0.114564	Sterimol/B1: 3.73623	Sterimol/B2: 4.02745	Sterimol/B3: 4.67408
Sterimol/B4: 7.74606	Sterimol/L: 14.2465

Surface and Volume Properties
Accessible surface: 585.542	Positive charged surface: 346.161	Negative charged surface: 201.279	Volume: 366.125
Hydrophobic surface: 487.5	Hydrophilic surface: 98.042

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03032477
PUBCHEM-ZINC03644656