MMsINC Database Search


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MMsINC code: MMs03375020

Type: Neutral
Formula: C₂₅H₂₃NO₂

SMILES:

OCC(NCc1c2c3c4c(cc2)cccc4ccc3c2c1cccc2)(CO)C

InChI:

InChI=1/C25H23NO2/c1-25(14-27,15-28)26-13-22-19-8-3-2-7-18(19)20-11-9-16-5-4-6-17-10-12-21(22)24(20)23(16)17/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)=141.74 kcal/mol

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

Topological Properties
Globularity: 0.0529473	Sterimol/B1: 2.43319	Sterimol/B2: 3.39667	Sterimol/B3: 4.26034
Sterimol/B4: 9.31317	Sterimol/L: 15.538

Surface and Volume Properties
Accessible surface: 595.514	Positive charged surface: 341.32	Negative charged surface: 213.895	Volume: 367.25
Hydrophobic surface: 486.221	Hydrophilic surface: 109.293

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

MMs03375021
PUBCHEM-ZINC05761704