MMsINC Database Search


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MMsINC code: MMs01660545

Type: Neutral
Formula: C₂₃H₂₈N₂O₃

SMILES:

O(CC(=O)c1cc(n(CCC=2CCCCC=2)c1C)C)c1ccc(cc1)C(=O)N

InChI:

InChI=1/C23H28N2O3/c1-16-14-21(17(2)25(16)13-12-18-6-4-3-5-7-18)22(26)15-28-20-10-8-19(9-11-20)23(24)27/h6,8-11,14H,3-5,7,12-13,15H2,1-2H3,(H2,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3433 kcal/mol

Physical Properties
Molecular Weight: 380.488 g/mol	logS: -4.71799	SlogP: 4.62244	Reactive groups: 0

Topological Properties
Globularity: 0.0150447	Sterimol/B1: 2.15486	Sterimol/B2: 2.40162	Sterimol/B3: 3.83259
Sterimol/B4: 7.2812	Sterimol/L: 22.5625

Surface and Volume Properties
Accessible surface: 683.4	Positive charged surface: 440.318	Negative charged surface: 243.082	Volume: 387.125
Hydrophobic surface: 527.795	Hydrophilic surface: 155.605

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.