MMsINC Database Search


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MMsINC code: MMs01181004

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O1CCc2cc(ccc12)C(=O)N(Cc1ccncc1)C1CCCCC1

InChI:

InChI=1/C21H24N2O2/c24-21(18-6-7-20-17(14-18)10-13-25-20)23(19-4-2-1-3-5-19)15-16-8-11-22-12-9-16/h6-9,11-12,14,19H,1-5,10,13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=286.612 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -3.64017	SlogP: 4.25797	Reactive groups: 0

Topological Properties
Globularity: 0.25493	Sterimol/B1: 4.34817	Sterimol/B2: 4.62859	Sterimol/B3: 4.7481
Sterimol/B4: 7.51319	Sterimol/L: 12.9475

Surface and Volume Properties
Accessible surface: 556.738	Positive charged surface: 413.443	Negative charged surface: 143.295	Volume: 331
Hydrophobic surface: 488.553	Hydrophilic surface: 68.185

Pharmacophoric Properties
Hydrogen bond donors: 0	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.