MMsINC Database Search


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MMsINC code: MMs02247833

Type: Neutral
Formula: C₂₅H₂₅NO₂

SMILES:

O(C(=O)C)C1c2c(CCC1N1CCc3c(C1)cccc3)ccc1c2cccc1

InChI:

InChI=1/C25H25NO2/c1-17(27)28-25-23(26-15-14-18-6-2-3-8-21(18)16-26)13-12-20-11-10-19-7-4-5-9-22(19)24(20)25/h2-11,23,25H,12-16H2,1H3/t23-,25+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.601 kcal/mol

Physical Properties
Molecular Weight: 371.48 g/mol	logS: -5.88715	SlogP: 5.17894	Reactive groups: 0

Topological Properties
Globularity: 0.11982	Sterimol/B1: 2.28177	Sterimol/B2: 2.36625	Sterimol/B3: 6.23065
Sterimol/B4: 8.59064	Sterimol/L: 16.7242

Surface and Volume Properties
Accessible surface: 604.983	Positive charged surface: 373.137	Negative charged surface: 222.046	Volume: 371.875
Hydrophobic surface: 587.315	Hydrophilic surface: 17.668

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02247834
NCID-ZINC01593472