MMsINC Database Search


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MMsINC code: MMs02091730

Type: Neutral
Formula: C₂₁H₂₃NO₃

SMILES:

O1c2cc(N(CC)CC)ccc2C=C(c2ccc(OCC)cc2)C1=O

InChI:

InChI=1/C21H23NO3/c1-4-22(5-2)17-10-7-16-13-19(21(23)25-20(16)14-17)15-8-11-18(12-9-15)24-6-3/h7-14H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.398 kcal/mol

Physical Properties
Molecular Weight: 337.419 g/mol	logS: -5.50791	SlogP: 4.3911	Reactive groups: 0

Topological Properties
Globularity: 0.0342931	Sterimol/B1: 2.3483	Sterimol/B2: 2.93758	Sterimol/B3: 4.36765
Sterimol/B4: 6.36246	Sterimol/L: 19.4858

Surface and Volume Properties
Accessible surface: 628.921	Positive charged surface: 405.711	Negative charged surface: 223.21	Volume: 342.5
Hydrophobic surface: 483.715	Hydrophilic surface: 145.206

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.