MMsINC Database Search


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MMsINC code: MMs00127760

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O(C(=O)c1c2c(n(c1)CC(=O)N1CCC(CC1)C)cccc2)C

InChI:

InChI=1/C18H22N2O3/c1-13-7-9-19(10-8-13)17(21)12-20-11-15(18(22)23-2)14-5-3-4-6-16(14)20/h3-6,11,13H,7-10,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2631 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -3.28647	SlogP: 2.9528	Reactive groups: 0

Topological Properties
Globularity: 0.0601653	Sterimol/B1: 3.51718	Sterimol/B2: 3.83769	Sterimol/B3: 5.53953
Sterimol/B4: 5.75633	Sterimol/L: 16.8662

Surface and Volume Properties
Accessible surface: 580.397	Positive charged surface: 409.226	Negative charged surface: 164.861	Volume: 313.75
Hydrophobic surface: 483.459	Hydrophilic surface: 96.938

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.