MMsINC Database Search


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MMsINC code: MMs00124984

Type: Neutral
Formula: C₂₁H₂₃NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)C2(CCCC2)c2ccccc2)cc1)CC

InChI:

InChI=1/C21H23NO3/c1-2-25-19(23)16-10-12-18(13-11-16)22-20(24)21(14-6-7-15-21)17-8-4-3-5-9-17/h3-5,8-13H,2,6-7,14-15H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.671 kcal/mol

Physical Properties
Molecular Weight: 337.419 g/mol	logS: -5.45722	SlogP: 4.3138	Reactive groups: 0

Topological Properties
Globularity: 0.063724	Sterimol/B1: 2.49127	Sterimol/B2: 4.27286	Sterimol/B3: 4.79535
Sterimol/B4: 6.51427	Sterimol/L: 18.1956

Surface and Volume Properties
Accessible surface: 618.299	Positive charged surface: 390.78	Negative charged surface: 227.519	Volume: 338.5
Hydrophobic surface: 537.158	Hydrophilic surface: 81.141

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.