MMsINC Database Search


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MMsINC code: MMs03088577

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

O(CCNCc1ccncc1)c1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.242 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -2.7011	SlogP: 3.07897	Reactive groups: 0

Topological Properties
Globularity: 0.0553187	Sterimol/B1: 3.11268	Sterimol/B2: 4.25374	Sterimol/B3: 4.34481
Sterimol/B4: 4.69874	Sterimol/L: 17.3335

Surface and Volume Properties
Accessible surface: 550.648	Positive charged surface: 404.647	Negative charged surface: 146.002	Volume: 273.125
Hydrophobic surface: 489.642	Hydrophilic surface: 61.006

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs03088578
PUBCHEM-ZINC04054549