MMsINC Database Search


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MMsINC code: MMs00843300

Type: Neutral
Formula: C₁₈H₂₄N₂O₃

SMILES:

O1CCCC1CNC(=O)C1CC(=O)N(C1)CCc1ccccc1

InChI:

InChI=1/C18H24N2O3/c21-17-11-15(18(22)19-12-16-7-4-10-23-16)13-20(17)9-8-14-5-2-1-3-6-14/h1-3,5-6,15-16H,4,7-13H2,(H,19,22)/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1527 kcal/mol

Physical Properties
Molecular Weight: 316.401 g/mol	logS: -2.14132	SlogP: 1.37277	Reactive groups: 0

Topological Properties
Globularity: 0.0285238	Sterimol/B1: 3.01421	Sterimol/B2: 3.55932	Sterimol/B3: 4.07207
Sterimol/B4: 4.87006	Sterimol/L: 20.545

Surface and Volume Properties
Accessible surface: 616.362	Positive charged surface: 433.59	Negative charged surface: 182.772	Volume: 318
Hydrophobic surface: 526.334	Hydrophilic surface: 90.028

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.