MMsINC Database Search


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MMsINC code: MMs00584928

Type: Neutral
Formula: C₂₁H₂₃NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)Cc2ccccc2)cc1)C1CCCCC1

InChI:

InChI=1/C21H23NO3/c23-20(15-16-7-3-1-4-8-16)22-18-13-11-17(12-14-18)21(24)25-19-9-5-2-6-10-19/h1,3-4,7-8,11-14,19H,2,5-6,9-10,15H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.589 kcal/mol

Physical Properties
Molecular Weight: 337.419 g/mol	logS: -5.26921	SlogP: 4.35727	Reactive groups: 0

Topological Properties
Globularity: 0.0366082	Sterimol/B1: 2.40705	Sterimol/B2: 3.4642	Sterimol/B3: 3.9615
Sterimol/B4: 7.73407	Sterimol/L: 19.1767

Surface and Volume Properties
Accessible surface: 642.436	Positive charged surface: 420.653	Negative charged surface: 221.783	Volume: 340.875
Hydrophobic surface: 575.299	Hydrophilic surface: 67.137

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.