MMsINC Database Search


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MMsINC code: MMs01893994

Type: Neutral
Formula: C₁₇H₂₂N₂O

SMILES:

O=C(CN1CCCCC1)c1c2c(n(C)c1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.296 kcal/mol

Physical Properties
Molecular Weight: 270.376 g/mol	logS: -2.83913	SlogP: 3.51452	Reactive groups: 0

Topological Properties
Globularity: 0.0411355	Sterimol/B1: 2.03972	Sterimol/B2: 2.90597	Sterimol/B3: 3.49504
Sterimol/B4: 8.58283	Sterimol/L: 14.6375

Surface and Volume Properties
Accessible surface: 518.892	Positive charged surface: 369.123	Negative charged surface: 144.233	Volume: 282.875
Hydrophobic surface: 493.118	Hydrophilic surface: 25.774

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01893995
IBS-ZINC04794441