MMsINC Database Search


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MMsINC code: MMs00539469

Type: Neutral
Formula: C₁₈H₂₄N₂O₃

SMILES:

O=C1N(CCCCCC(=O)NCC(C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C18H24N2O3/c1-13(2)12-19-16(21)10-4-3-7-11-20-17(22)14-8-5-6-9-15(14)18(20)23/h5-6,8-9,13H,3-4,7,10-12H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6736 kcal/mol

Physical Properties
Molecular Weight: 316.401 g/mol	logS: -3.32528	SlogP: 2.6152	Reactive groups: 0

Topological Properties
Globularity: 0.0355857	Sterimol/B1: 2.71081	Sterimol/B2: 3.41984	Sterimol/B3: 4.60021
Sterimol/B4: 4.76581	Sterimol/L: 21.0505

Surface and Volume Properties
Accessible surface: 627.825	Positive charged surface: 421.149	Negative charged surface: 206.675	Volume: 320.5
Hydrophobic surface: 465.157	Hydrophilic surface: 162.668

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.