MMsINC Database Search


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MMsINC code: MMs00852760

Type: Neutral
Formula: C₁₇H₂₂N₂O

SMILES:

O=C(NC1CCCCC1)Cc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C17H22N2O/c1-19-12-13(15-9-5-6-10-16(15)19)11-17(20)18-14-7-3-2-4-8-14/h5-6,9-10,12,14H,2-4,7-8,11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9554 kcal/mol

Physical Properties
Molecular Weight: 270.376 g/mol	logS: -3.24753	SlogP: 3.52887	Reactive groups: 0

Topological Properties
Globularity: 0.0741068	Sterimol/B1: 2.29815	Sterimol/B2: 3.30459	Sterimol/B3: 4.18351
Sterimol/B4: 7.73982	Sterimol/L: 15.1553

Surface and Volume Properties
Accessible surface: 545.838	Positive charged surface: 397.483	Negative charged surface: 144.99	Volume: 285.375
Hydrophobic surface: 497.71	Hydrophilic surface: 48.128

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.