MMsINC Database Search


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MMsINC code: MMs01710959

Type: Neutral
Formula: C₁₄H₂₂N₄O₂

SMILES:

O(CCNC(=O)CN1CCN(CC1)c1ncccc1)C

InChI:

InChI=1/C14H22N4O2/c1-20-11-6-16-14(19)12-17-7-9-18(10-8-17)13-4-2-3-5-15-13/h2-5H,6-12H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.791 kcal/mol

Physical Properties
Molecular Weight: 278.356 g/mol	logS: -0.72735	SlogP: -0.0338	Reactive groups: 0

Topological Properties
Globularity: 0.02982	Sterimol/B1: 2.84	Sterimol/B2: 3.47872	Sterimol/B3: 3.52336
Sterimol/B4: 4.34221	Sterimol/L: 19.0637

Surface and Volume Properties
Accessible surface: 556.753	Positive charged surface: 471.069	Negative charged surface: 85.6847	Volume: 279.125
Hydrophobic surface: 484.446	Hydrophilic surface: 72.307

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

MMs01710960
ENAMINE-ZINC06882322