MMsINC Database Search


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MMsINC code: MMs01420568

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O(C(=O)C(c1ccccc1)c1ccccc1)CC(=O)NC(CC)CC

InChI:

InChI=1/C21H25NO3/c1-3-18(4-2)22-19(23)15-25-21(24)20(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,18,20H,3-4,15H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.452 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -4.70107	SlogP: 3.6665	Reactive groups: 0

Topological Properties
Globularity: 0.0807382	Sterimol/B1: 2.1658	Sterimol/B2: 3.23556	Sterimol/B3: 4.90938
Sterimol/B4: 8.65626	Sterimol/L: 16.7063

Surface and Volume Properties
Accessible surface: 645.486	Positive charged surface: 409.55	Negative charged surface: 235.936	Volume: 349.5
Hydrophobic surface: 546.301	Hydrophilic surface: 99.185

Pharmacophoric Properties
Hydrogen bond donors: 1	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.