MMsINC Database Search


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MMsINC code: MMs00427432

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O(CC)c1cc(ccc1OCC)CNCc1ncccc1

InChI:

InChI=1/C17H22N2O2/c1-3-20-16-9-8-14(11-17(16)21-4-2)12-18-13-15-7-5-6-10-19-15/h5-11,18H,3-4,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9276 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -2.54324	SlogP: 3.7016	Reactive groups: 0

Topological Properties
Globularity: 0.0947789	Sterimol/B1: 2.49316	Sterimol/B2: 2.91507	Sterimol/B3: 5.20358
Sterimol/B4: 8.56987	Sterimol/L: 16.6077

Surface and Volume Properties
Accessible surface: 604.677	Positive charged surface: 442.817	Negative charged surface: 161.86	Volume: 300.75
Hydrophobic surface: 510.275	Hydrophilic surface: 94.402

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00427433
ASINEX-ZINC04998082