MMsINC Database Search


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MMsINC code: MMs00843329

Type: Neutral
Formula: C₁₈H₂₄N₂O₃

SMILES:

O1CCCC1CNC(=O)C1N(CCc2ccccc2)C(=O)CC1

InChI:

InChI=1/C18H24N2O3/c21-17-9-8-16(18(22)19-13-15-7-4-12-23-15)20(17)11-10-14-5-2-1-3-6-14/h1-3,5-6,15-16H,4,7-13H2,(H,19,22)/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7837 kcal/mol

Physical Properties
Molecular Weight: 316.401 g/mol	logS: -2.58661	SlogP: 1.51527	Reactive groups: 0

Topological Properties
Globularity: 0.0556188	Sterimol/B1: 2.81834	Sterimol/B2: 3.15485	Sterimol/B3: 3.79685
Sterimol/B4: 8.77937	Sterimol/L: 17.6862

Surface and Volume Properties
Accessible surface: 605.439	Positive charged surface: 414.289	Negative charged surface: 191.149	Volume: 316.375
Hydrophobic surface: 525.912	Hydrophilic surface: 79.527

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.