MMsINC Database Search


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MMsINC code: MMs00698963

Type: Neutral
Formula: C₂₁H₂₁NO₃

SMILES:

O(CCCC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OC)=O

InChI:

InChI=1/C21H21NO3/c1-3-4-13-25-16-11-9-15(10-12-16)20-14-18(21(23)24-2)17-7-5-6-8-19(17)22-20/h5-12,14H,3-4,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7497 kcal/mol

Physical Properties
Molecular Weight: 335.403 g/mol	logS: -5.84491	SlogP: 4.8673	Reactive groups: 0

Topological Properties
Globularity: 0.00690837	Sterimol/B1: 2.38759	Sterimol/B2: 2.38852	Sterimol/B3: 5.84291
Sterimol/B4: 6.2664	Sterimol/L: 19.6641

Surface and Volume Properties
Accessible surface: 638.421	Positive charged surface: 417.673	Negative charged surface: 209.095	Volume: 334.25
Hydrophobic surface: 554.716	Hydrophilic surface: 83.705

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.