MMsINC Database Search


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MMsINC code: MMs00563980

Type: Neutral
Formula: C₁₈H₂₀N₆O₄

SMILES:

O(C)c1ccc(cc1)C1=NN(c2n(c3c(n2)N(C)C(=O)N(C)C3=O)C1)CCO

InChI:

InChI=1/C18H20N6O4/c1-21-15-14(16(26)22(2)18(21)27)23-10-13(11-4-6-12(28-3)7-5-11)20-24(8-9-25)17(23)19-15/h4-7,25H,8-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3317 kcal/mol

Physical Properties
Molecular Weight: 384.396 g/mol	logS: -3.28316	SlogP: 1.0165	Reactive groups: 0

Topological Properties
Globularity: 0.0266063	Sterimol/B1: 3.08096	Sterimol/B2: 3.16781	Sterimol/B3: 6.174
Sterimol/B4: 6.71472	Sterimol/L: 17.5906

Surface and Volume Properties
Accessible surface: 633.353	Positive charged surface: 495.107	Negative charged surface: 138.246	Volume: 344.5
Hydrophobic surface: 463.418	Hydrophilic surface: 169.935

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.