MMsINC Database Search


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MMsINC code: MMs01989881

Type: Neutral
Formula: C₁₈H₂₄N₂O₃

SMILES:

OC(=O)c1ccc(cc1)C(=O)N1CCN(CC1)C1CCCCC1

InChI:

InChI=1/C18H24N2O3/c21-17(14-6-8-15(9-7-14)18(22)23)20-12-10-19(11-13-20)16-4-2-1-3-5-16/h6-9,16H,1-5,10-13H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9796 kcal/mol

Physical Properties
Molecular Weight: 316.401 g/mol	logS: -2.91229	SlogP: 2.4753	Reactive groups: 0

Topological Properties
Globularity: 0.105536	Sterimol/B1: 2.72207	Sterimol/B2: 4.29839	Sterimol/B3: 5.07152
Sterimol/B4: 5.43128	Sterimol/L: 15.5894

Surface and Volume Properties
Accessible surface: 563.464	Positive charged surface: 399.344	Negative charged surface: 164.121	Volume: 310.75
Hydrophobic surface: 433.534	Hydrophilic surface: 129.93

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.