MMsINC Database Search


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MMsINC code: MMs02285097

Type: Neutral
Formula: C₂₄H₂₁NO₂

SMILES:

O(C(=O)c1ccccc1)CCN=C1c2c(CCc3c1cccc3)cccc2

InChI:

InChI=1/C24H21NO2/c26-24(20-10-2-1-3-11-20)27-17-16-25-23-21-12-6-4-8-18(21)14-15-19-9-5-7-13-22(19)23/h1-13H,14-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.45 kcal/mol

Physical Properties
Molecular Weight: 355.437 g/mol	logS: -6.57433	SlogP: 4.47954	Reactive groups: 0

Topological Properties
Globularity: 0.122532	Sterimol/B1: 3.71013	Sterimol/B2: 4.46327	Sterimol/B3: 5.97577
Sterimol/B4: 6.04285	Sterimol/L: 16.3228

Surface and Volume Properties
Accessible surface: 642.594	Positive charged surface: 377.75	Negative charged surface: 264.844	Volume: 357.875
Hydrophobic surface: 601.248	Hydrophilic surface: 41.346

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.