MMsINC Database Search


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MMsINC code: MMs00841513

Type: Neutral
Formula: C₁₇H₂₂N₂O

SMILES:

O=C(NC1CCCC1)c1cc2c(n(C)c(C)c2C)cc1

InChI:

InChI=1/C17H22N2O/c1-11-12(2)19(3)16-9-8-13(10-15(11)16)17(20)18-14-6-4-5-7-14/h8-10,14H,4-7H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7276 kcal/mol

Physical Properties
Molecular Weight: 270.376 g/mol	logS: -3.1447	SlogP: 3.82674	Reactive groups: 0

Topological Properties
Globularity: 0.035974	Sterimol/B1: 2.04606	Sterimol/B2: 3.50619	Sterimol/B3: 3.50749
Sterimol/B4: 7.17759	Sterimol/L: 16.2441

Surface and Volume Properties
Accessible surface: 538.731	Positive charged surface: 366.55	Negative charged surface: 166.375	Volume: 285.25
Hydrophobic surface: 498.67	Hydrophilic surface: 40.061

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.