MMsINC Database Search


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MMsINC code: MMs00086181

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O(CC1CCC=CC1)CC(O)Cn1c2c(nc1)cccc2

InChI:

InChI=1/C17H22N2O2/c20-15(12-21-11-14-6-2-1-3-7-14)10-19-13-18-16-8-4-5-9-17(16)19/h1-2,4-5,8-9,13-15,20H,3,6-7,10-12H2/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4192 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -2.64874	SlogP: 3.0365	Reactive groups: 0

Topological Properties
Globularity: 0.0717373	Sterimol/B1: 2.91174	Sterimol/B2: 3.25897	Sterimol/B3: 4.61424
Sterimol/B4: 5.9301	Sterimol/L: 17.2579

Surface and Volume Properties
Accessible surface: 564.429	Positive charged surface: 400.222	Negative charged surface: 164.208	Volume: 296.125
Hydrophobic surface: 472.052	Hydrophilic surface: 92.377

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.