MMsINC Database Search


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MMsINC code: MMs03362057

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

Oc1[nH]c2c(cccc2)c1\C=N\C1CCCCC1C

InChI:

InChI=1/C16H20N2O/c1-11-6-2-4-8-14(11)17-10-13-12-7-3-5-9-15(12)18-16(13)19/h3,5,7,9-11,14,18-19H,2,4,6,8H2,1H3/b17-10+/t11-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7513 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -3.39788	SlogP: 3.8711	Reactive groups: 0

Topological Properties
Globularity: 0.103664	Sterimol/B1: 2.35306	Sterimol/B2: 4.2656	Sterimol/B3: 4.65289
Sterimol/B4: 6.2001	Sterimol/L: 15.6378

Surface and Volume Properties
Accessible surface: 506.941	Positive charged surface: 338.183	Negative charged surface: 162.868	Volume: 266.25
Hydrophobic surface: 415.449	Hydrophilic surface: 91.492

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

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.