MMsINC Database Search


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MMsINC code: MMs01326551

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O(C(=O)CCc1ccccc1)CC(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C21H25NO3/c1-17(12-13-18-8-4-2-5-9-18)22-20(23)16-25-21(24)15-14-19-10-6-3-7-11-19/h2-11,17H,12-16H2,1H3,(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.901 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -4.24092	SlogP: 3.29984	Reactive groups: 1

Topological Properties
Globularity: 0.0346786	Sterimol/B1: 2.01212	Sterimol/B2: 3.48794	Sterimol/B3: 3.71543
Sterimol/B4: 7.47979	Sterimol/L: 22.0811

Surface and Volume Properties
Accessible surface: 688.348	Positive charged surface: 422.712	Negative charged surface: 265.636	Volume: 352.75
Hydrophobic surface: 585.285	Hydrophilic surface: 103.063

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.