MMsINC Database Search


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MMsINC code: MMs03248863

Type: Neutral
Formula: C₁₆H₂₀N₄O

SMILES:

O(C)c1ccccc1CN1CCN(CC1)c1ncccn1

InChI:

InChI=1/C16H20N4O/c1-21-15-6-3-2-5-14(15)13-19-9-11-20(12-10-19)16-17-7-4-8-18-16/h2-8H,9-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.018 kcal/mol

Physical Properties
Molecular Weight: 284.363 g/mol	logS: -2.6819	SlogP: 2.0738	Reactive groups: 0

Topological Properties
Globularity: 0.126911	Sterimol/B1: 2.47982	Sterimol/B2: 2.62928	Sterimol/B3: 5.102
Sterimol/B4: 7.42086	Sterimol/L: 15.3009

Surface and Volume Properties
Accessible surface: 542.136	Positive charged surface: 444.96	Negative charged surface: 97.1757	Volume: 285.375
Hydrophobic surface: 501.366	Hydrophilic surface: 40.77

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs03248864
PUBCHEM-ZINC05361868