MMsINC Database Search


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MMsINC code: MMs02296361

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O1CCN(CC1)c1nc2c(c3c1CCCC3)cccc2

InChI:

InChI=1/C17H20N2O/c1-2-7-15-13(5-1)14-6-3-4-8-16(14)18-17(15)19-9-11-20-12-10-19/h3-4,6,8H,1-2,5,7,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.677 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -4.06636	SlogP: 2.95014	Reactive groups: 0

Topological Properties
Globularity: 0.116264	Sterimol/B1: 3.54526	Sterimol/B2: 3.56909	Sterimol/B3: 3.60991
Sterimol/B4: 7.921	Sterimol/L: 12.923

Surface and Volume Properties
Accessible surface: 493.875	Positive charged surface: 374.008	Negative charged surface: 114.46	Volume: 273.375
Hydrophobic surface: 460.023	Hydrophilic surface: 33.852

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.