MMsINC Database Search


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MMsINC code: MMs01072032

Type: Neutral
Formula: C₁₇H₂₂N₂O

SMILES:

O=C(N1CCC(CC1)C)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C17H22N2O/c1-11-6-8-19(9-7-11)17(20)14-4-5-16-15(10-14)12(2)13(3)18-16/h4-5,10-11,18H,6-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9231 kcal/mol

Physical Properties
Molecular Weight: 270.376 g/mol	logS: -3.45815	SlogP: 3.65684	Reactive groups: 0

Topological Properties
Globularity: 0.0865055	Sterimol/B1: 2.23078	Sterimol/B2: 2.68885	Sterimol/B3: 4.61899
Sterimol/B4: 7.05792	Sterimol/L: 15.3576

Surface and Volume Properties
Accessible surface: 522.247	Positive charged surface: 355.254	Negative charged surface: 161.887	Volume: 281.625
Hydrophobic surface: 439.846	Hydrophilic surface: 82.401

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.