MMsINC Database Search


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MMsINC code: MMs03073957

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

OC(=O)C1CCN(CC1)C(CC)c1c2c(ncc1)cccc2

InChI:

InChI=1/C18H22N2O2/c1-2-17(20-11-8-13(9-12-20)18(21)22)15-7-10-19-16-6-4-3-5-14(15)16/h3-7,10,13,17H,2,8-9,11-12H2,1H3,(H,21,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8715 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -2.67855	SlogP: 3.578	Reactive groups: 0

Topological Properties
Globularity: 0.0917107	Sterimol/B1: 2.1353	Sterimol/B2: 2.42686	Sterimol/B3: 4.65186
Sterimol/B4: 7.99049	Sterimol/L: 16.0803

Surface and Volume Properties
Accessible surface: 520.164	Positive charged surface: 345.346	Negative charged surface: 170.63	Volume: 298.625
Hydrophobic surface: 387.314	Hydrophilic surface: 132.85

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.