MMsINC Database Search


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MMsINC code: MMs01032866

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

OC(=O)c1[nH]c2c(cccc2)c1CNC1CCC(CC1)C

InChI:

InChI=1/C17H22N2O2/c1-11-6-8-12(9-7-11)18-10-14-13-4-2-3-5-15(13)19-16(14)17(20)21/h2-5,11-12,18-19H,6-10H2,1H3,(H,20,21)/t11-,12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7066 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.52396	SlogP: 3.8008	Reactive groups: 0

Topological Properties
Globularity: 0.0445875	Sterimol/B1: 3.06014	Sterimol/B2: 3.40888	Sterimol/B3: 4.76788
Sterimol/B4: 6.56577	Sterimol/L: 15.7258

Surface and Volume Properties
Accessible surface: 539.033	Positive charged surface: 363.278	Negative charged surface: 169.508	Volume: 289.375
Hydrophobic surface: 394.502	Hydrophilic surface: 144.531

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.