MMsINC Database Search


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MMsINC code: MMs01951704

Type: Neutral
Formula: C₁₇H₂₂N₂O

SMILES:

O=C(CN1CC(CCC1)C)c1c2cc(ccc2[nH]c1)C

InChI:

InChI=1/C17H22N2O/c1-12-5-6-16-14(8-12)15(9-18-16)17(20)11-19-7-3-4-13(2)10-19/h5-6,8-9,13,18H,3-4,7,10-11H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8476 kcal/mol

Physical Properties
Molecular Weight: 270.376 g/mol	logS: -3.30742	SlogP: 3.39092	Reactive groups: 0

Topological Properties
Globularity: 0.0355136	Sterimol/B1: 2.05809	Sterimol/B2: 2.64594	Sterimol/B3: 3.78878
Sterimol/B4: 7.28599	Sterimol/L: 16.282

Surface and Volume Properties
Accessible surface: 533.88	Positive charged surface: 365.313	Negative charged surface: 162.659	Volume: 282.75
Hydrophobic surface: 442.997	Hydrophilic surface: 90.883

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01951705
IBS-ZINC05478265