MMsINC Database Search


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MMsINC code: MMs01557696

Type: Neutral
Formula: C₂₃H₂₄N₂O₃

SMILES:

O(C(=O)c1ccccc1Cc1ccccc1)CC(=O)NC1(CCCCC1)C#N

InChI:

InChI=1/C23H24N2O3/c24-17-23(13-7-2-8-14-23)25-21(26)16-28-22(27)20-12-6-5-11-19(20)15-18-9-3-1-4-10-18/h1,3-6,9-12H,2,7-8,13-16H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.621 kcal/mol

Physical Properties
Molecular Weight: 376.456 g/mol	logS: -5.90407	SlogP: 3.77685	Reactive groups: 0

Topological Properties
Globularity: 0.033569	Sterimol/B1: 2.57605	Sterimol/B2: 3.594	Sterimol/B3: 4.73014
Sterimol/B4: 7.01852	Sterimol/L: 20.8647

Surface and Volume Properties
Accessible surface: 670.891	Positive charged surface: 420.058	Negative charged surface: 250.834	Volume: 372
Hydrophobic surface: 560.612	Hydrophilic surface: 110.279

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.