MMsINC Database Search


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MMsINC code: MMs00283118

Type: Neutral
Formula: C₁₈H₂₄N₂O₃

SMILES:

O1CCN(CC1)C(=O)C(=O)NCC1(CCCC1)c1ccccc1

InChI:

InChI=1/C18H24N2O3/c21-16(17(22)20-10-12-23-13-11-20)19-14-18(8-4-5-9-18)15-6-2-1-3-7-15/h1-3,6-7H,4-5,8-14H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.975 kcal/mol

Physical Properties
Molecular Weight: 316.401 g/mol	logS: -3.28248	SlogP: 1.4734	Reactive groups: 0

Topological Properties
Globularity: 0.0962518	Sterimol/B1: 2.56279	Sterimol/B2: 3.44071	Sterimol/B3: 3.83311
Sterimol/B4: 8.4202	Sterimol/L: 14.7864

Surface and Volume Properties
Accessible surface: 561.93	Positive charged surface: 407.897	Negative charged surface: 154.034	Volume: 313.875
Hydrophobic surface: 489.777	Hydrophilic surface: 72.153

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.