MMsINC Database Search


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MMsINC code: MMs00423148

Type: Neutral
Formula: C₁₈H₂₆N₂O₃

SMILES:

O(CC(=O)N1CCC(CC1)C(=O)N)c1ccccc1C(C)(C)C

InChI:

InChI=1/C18H26N2O3/c1-18(2,3)14-6-4-5-7-15(14)23-12-16(21)20-10-8-13(9-11-20)17(19)22/h4-7,13H,8-12H2,1-3H3,(H2,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7628 kcal/mol

Physical Properties
Molecular Weight: 318.417 g/mol	logS: -3.79539	SlogP: 2.0868	Reactive groups: 0

Topological Properties
Globularity: 0.0540669	Sterimol/B1: 3.12082	Sterimol/B2: 3.34402	Sterimol/B3: 3.85199
Sterimol/B4: 6.80691	Sterimol/L: 16.4017

Surface and Volume Properties
Accessible surface: 579.42	Positive charged surface: 398.106	Negative charged surface: 181.314	Volume: 322.25
Hydrophobic surface: 402.905	Hydrophilic surface: 176.515

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.