MMsINC Database Search


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MMsINC code: MMs00606828

Type: Neutral
Formula: C₂₁H₂₅NO₂

SMILES:

Oc1c(cccc1C)C(CC(=O)N1CCCCC1)c1ccccc1

InChI:

InChI=1/C21H25NO2/c1-16-9-8-12-18(21(16)24)19(17-10-4-2-5-11-17)15-20(23)22-13-6-3-7-14-22/h2,4-5,8-12,19,24H,3,6-7,13-15H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6862 kcal/mol

Physical Properties
Molecular Weight: 323.436 g/mol	logS: -3.56354	SlogP: 4.23512	Reactive groups: 0

Topological Properties
Globularity: 0.188342	Sterimol/B1: 2.06083	Sterimol/B2: 3.51207	Sterimol/B3: 5.11035
Sterimol/B4: 9.98683	Sterimol/L: 13.7114

Surface and Volume Properties
Accessible surface: 587.92	Positive charged surface: 405.118	Negative charged surface: 182.802	Volume: 334.875
Hydrophobic surface: 546.875	Hydrophilic surface: 41.045

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.