MMsINC Database Search


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MMsINC code: MMs00350105

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

O(CCCNC(c1ccccc1)c1ncccc1)C

InChI:

InChI=1/C16H20N2O/c1-19-13-7-12-18-16(14-8-3-2-4-9-14)15-10-5-6-11-17-15/h2-6,8-11,16,18H,7,12-13H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8161 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -2.13247	SlogP: 2.8926	Reactive groups: 0

Topological Properties
Globularity: 0.12176	Sterimol/B1: 3.78888	Sterimol/B2: 3.9341	Sterimol/B3: 3.95882
Sterimol/B4: 7.04053	Sterimol/L: 15.3274

Surface and Volume Properties
Accessible surface: 545.741	Positive charged surface: 397.478	Negative charged surface: 148.263	Volume: 274
Hydrophobic surface: 527.091	Hydrophilic surface: 18.65

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

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Ions/Tautomers related molecules

MMs00350106
ASINEX-ZINC04537806