MMsINC Database Search


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MMsINC code: MMs00070831

Type: Neutral
Formula: C₁₆H₂₄N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CCC)N1CCC(CC1)C(=O)N)C

InChI:

InChI=1/C16H24N6O3/c1-4-7-22-11-13(19(2)16(25)20(3)14(11)24)18-15(22)21-8-5-10(6-9-21)12(17)23/h10H,4-9H2,1-3H3,(H2,17,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5453 kcal/mol

Physical Properties
Molecular Weight: 348.407 g/mol	logS: -2.33388	SlogP: 0.903	Reactive groups: 0

Topological Properties
Globularity: 0.0752776	Sterimol/B1: 2.07899	Sterimol/B2: 3.47335	Sterimol/B3: 3.82108
Sterimol/B4: 10.0174	Sterimol/L: 16.7322

Surface and Volume Properties
Accessible surface: 588.793	Positive charged surface: 466.624	Negative charged surface: 122.169	Volume: 325.625
Hydrophobic surface: 380.834	Hydrophilic surface: 207.959

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: no related molecules available.