MMsINC Database Search


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MMsINC code: MMs00286094

Type: Neutral
Formula: C₂₁H₂₃NO₂

SMILES:

O(C(=O)c1ccc(cc1)-c1ccc(cc1)CCCCC)CCC#N

InChI:

InChI=1/C21H23NO2/c1-2-3-4-6-17-7-9-18(10-8-17)19-11-13-20(14-12-19)21(23)24-16-5-15-22/h7-14H,2-6,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1765 kcal/mol

Physical Properties
Molecular Weight: 321.42 g/mol	logS: -6.98708	SlogP: 5.15675	Reactive groups: 0

Topological Properties
Globularity: 0.0226596	Sterimol/B1: 2.45559	Sterimol/B2: 2.98985	Sterimol/B3: 4.39303
Sterimol/B4: 4.97641	Sterimol/L: 23.6722

Surface and Volume Properties
Accessible surface: 654.803	Positive charged surface: 403.871	Negative charged surface: 240.575	Volume: 337.25
Hydrophobic surface: 511.178	Hydrophilic surface: 143.625

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.