MMsINC Database Search


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MMsINC code: MMs01748124

Type: Neutral
Formula: C₁₄H₂₀N₆O₃

SMILES:

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

InChI:

InChI=1/C14H20N6O3/c1-17-9-11(18(2)14(23)19(3)12(9)22)16-13(17)20-6-4-8(5-7-20)10(15)21/h8H,4-7H2,1-3H3,(H2,15,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3387 kcal/mol

Physical Properties
Molecular Weight: 320.353 g/mol	logS: -1.8049	SlogP: 0.1228	Reactive groups: 0

Topological Properties
Globularity: 0.0638845	Sterimol/B1: 2.00756	Sterimol/B2: 3.51574	Sterimol/B3: 3.70939
Sterimol/B4: 7.65203	Sterimol/L: 16.7235

Surface and Volume Properties
Accessible surface: 543.034	Positive charged surface: 444.964	Negative charged surface: 98.0703	Volume: 290.5
Hydrophobic surface: 348.9	Hydrophilic surface: 194.134

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.