MMsINC Database Search


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MMsINC code: MMs03161477

Type: Neutral
Formula: C₁₆H₂₂N₄O₂

SMILES:

O1CCN(CC1)CCNC(=O)Cn1c2c(nc1C)cccc2

InChI:

InChI=1/C16H22N4O2/c1-13-18-14-4-2-3-5-15(14)20(13)12-16(21)17-6-7-19-8-10-22-11-9-19/h2-5H,6-12H2,1H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3951 kcal/mol

Physical Properties
Molecular Weight: 302.378 g/mol	logS: -2.05282	SlogP: 1.05952	Reactive groups: 0

Topological Properties
Globularity: 0.054933	Sterimol/B1: 2.13695	Sterimol/B2: 2.87915	Sterimol/B3: 4.23779
Sterimol/B4: 8.12189	Sterimol/L: 17.2153

Surface and Volume Properties
Accessible surface: 579.459	Positive charged surface: 426.741	Negative charged surface: 152.718	Volume: 298.75
Hydrophobic surface: 500.076	Hydrophilic surface: 79.383

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03161478
PUBCHEM-ZINC04705522