MMsINC Database Search


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MMsINC code: MMs02376759

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

OC(C(NCCN)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H20N2O/c17-11-12-18-15(13-7-3-1-4-8-13)16(19)14-9-5-2-6-10-14/h1-10,15-16,18-19H,11-12,17H2/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9397 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -2.3821	SlogP: 2.2006	Reactive groups: 0

Topological Properties
Globularity: 0.179916	Sterimol/B1: 3.19199	Sterimol/B2: 3.44721	Sterimol/B3: 3.73555
Sterimol/B4: 7.61129	Sterimol/L: 14.2609

Surface and Volume Properties
Accessible surface: 511.37	Positive charged surface: 326.835	Negative charged surface: 184.535	Volume: 271.5
Hydrophobic surface: 414.155	Hydrophilic surface: 97.215

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02376760
NCID-ZINC01872299