MMsINC Database Search


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MMsINC code: MMs01003362

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O1CC(N=C1c1n(ccc1)Cc1ccccc1OCC)C

InChI:

InChI=1/C17H20N2O2/c1-3-20-16-9-5-4-7-14(16)11-19-10-6-8-15(19)17-18-13(2)12-21-17/h4-10,13H,3,11-12H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7657 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -2.97307	SlogP: 3.3668	Reactive groups: 0

Topological Properties
Globularity: 0.094627	Sterimol/B1: 3.46633	Sterimol/B2: 3.6174	Sterimol/B3: 4.69336
Sterimol/B4: 6.40025	Sterimol/L: 14.6309

Surface and Volume Properties
Accessible surface: 525.981	Positive charged surface: 353.026	Negative charged surface: 172.955	Volume: 289.625
Hydrophobic surface: 441.157	Hydrophilic surface: 84.824

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.