MMsINC Database Search


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MMsINC code: MMs02039055

Type: Neutral
Formula: C₁₄H₂₀N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)CN1CCC(CC1)C(=O)N)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.76502 kcal/mol

Physical Properties
Molecular Weight: 320.353 g/mol	logS: -1.08501	SlogP: 0.0152	Reactive groups: 0

Topological Properties
Globularity: 0.108322	Sterimol/B1: 2.32094	Sterimol/B2: 2.45066	Sterimol/B3: 5.73931
Sterimol/B4: 6.55188	Sterimol/L: 15.363

Surface and Volume Properties
Accessible surface: 548.435	Positive charged surface: 432.775	Negative charged surface: 115.66	Volume: 288.875
Hydrophobic surface: 325.073	Hydrophilic surface: 223.362

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs02039056
IFLAB-ZINC04314877