MMsINC Database Search


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MMsINC code: MMs02362425

Type: Neutral
Formula: C₁₄H₂₂N₄O₂

SMILES:

O=C(NCC(CCC)(CNC(=O)N)c1ccccc1)N

InChI:

InChI=1/C14H22N4O2/c1-2-8-14(9-17-12(15)19,10-18-13(16)20)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H3,15,17,19)(H3,16,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.74578 kcal/mol

Physical Properties
Molecular Weight: 278.356 g/mol	logS: -2.76624	SlogP: 1.0611	Reactive groups: 0

Topological Properties
Globularity: 0.325415	Sterimol/B1: 2.31169	Sterimol/B2: 3.10908	Sterimol/B3: 5.43963
Sterimol/B4: 10.6923	Sterimol/L: 13.1856

Surface and Volume Properties
Accessible surface: 521.603	Positive charged surface: 347.815	Negative charged surface: 173.788	Volume: 273.875
Hydrophobic surface: 269.189	Hydrophilic surface: 252.414

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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: no related molecules available.