MMsINC Database Search


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MMsINC code: MMs00371936

Type: Neutral
Formula: C₁₄H₂₂N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CCOC)N1CCNCC1)C

InChI:

InChI=1/C14H22N6O3/c1-17-11-10(12(21)18(2)14(17)22)20(8-9-23-3)13(16-11)19-6-4-15-5-7-19/h15H,4-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4912 kcal/mol

Physical Properties
Molecular Weight: 322.369 g/mol	logS: -1.2759	SlogP: -0.1527	Reactive groups: 0

Topological Properties
Globularity: 0.112189	Sterimol/B1: 2.00681	Sterimol/B2: 2.57718	Sterimol/B3: 4.56686
Sterimol/B4: 10.6361	Sterimol/L: 14.2268

Surface and Volume Properties
Accessible surface: 563.087	Positive charged surface: 499.682	Negative charged surface: 63.4055	Volume: 299.125
Hydrophobic surface: 430.83	Hydrophilic surface: 132.257

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00371937
ASINEX-ZINC04810186