MMsINC Database Search


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MMsINC code: MMs00290266

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

OC(=O)C1NC2(CCCCC2)c2[nH]c3c(c2C1)cccc3

InChI:

InChI=1/C17H20N2O2/c20-16(21)14-10-12-11-6-2-3-7-13(11)18-15(12)17(19-14)8-4-1-5-9-17/h2-3,6-7,14,18-19H,1,4-5,8-10H2,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6746 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.21905	SlogP: 3.23767	Reactive groups: 0

Topological Properties
Globularity: 0.106214	Sterimol/B1: 3.59939	Sterimol/B2: 3.66265	Sterimol/B3: 4.65637
Sterimol/B4: 6.40858	Sterimol/L: 13.6438

Surface and Volume Properties
Accessible surface: 498.499	Positive charged surface: 323.386	Negative charged surface: 169.27	Volume: 274.875
Hydrophobic surface: 386.688	Hydrophilic surface: 111.811

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.