MMsINC Database Search


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MMsINC code: MMs00038160

Type: Neutral
Formula: C₁₄H₂₂N₄O₄

SMILES:

O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)C)C(=O)C

InChI:

InChI=1/C14H22N4O4/c1-9(19)17-6-7-18(10(2)20)12(8-17)14(22)16-11-4-3-5-15-13(11)21/h11-12H,3-8H2,1-2H3,(H,15,21)(H,16,22)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.937 kcal/mol

Physical Properties
Molecular Weight: 310.354 g/mol	logS: -0.78478	SlogP: -1.5396	Reactive groups: 0

Topological Properties
Globularity: 0.0603444	Sterimol/B1: 2.77216	Sterimol/B2: 2.78671	Sterimol/B3: 3.83851
Sterimol/B4: 8.04141	Sterimol/L: 15.2625

Surface and Volume Properties
Accessible surface: 534.658	Positive charged surface: 395.171	Negative charged surface: 139.486	Volume: 286.375
Hydrophobic surface: 385.824	Hydrophilic surface: 148.834

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.