MMsINC Database Search


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MMsINC code: MMs00787687

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c(NC1CCCCC1)ccc2C

InChI:

InChI=1/C21H21NO2/c1-13-11-12-17(22-14-7-3-2-4-8-14)19-18(13)20(23)15-9-5-6-10-16(15)21(19)24/h5-6,9-12,14,22H,2-4,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8804 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -5.62652	SlogP: 4.51502	Reactive groups: 0

Topological Properties
Globularity: 0.0447106	Sterimol/B1: 2.40562	Sterimol/B2: 3.27372	Sterimol/B3: 3.64442
Sterimol/B4: 9.27482	Sterimol/L: 16.157

Surface and Volume Properties
Accessible surface: 564.772	Positive charged surface: 369.862	Negative charged surface: 194.91	Volume: 317
Hydrophobic surface: 507.989	Hydrophilic surface: 56.783

Pharmacophoric Properties
Hydrogen bond donors: 1	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.