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MMsINC code: MMs02814614

Type: Neutral
Formula: C₁₈H₂₆N₆O₄

SMILES:

O(C(C)(C)C)C(=O)C(Cc1nc2c(nc(nc2N)N)nc1)C(OC(C)(C)C)=O

InChI:

InChI=1/C18H26N6O4/c1-17(2,3)27-14(25)10(15(26)28-18(4,5)6)7-9-8-21-13-11(22-9)12(19)23-16(20)24-13/h8,10H,7H2,1-6H3,(H4,19,20,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0405 kcal/mol

Physical Properties
Molecular Weight: 390.444 g/mol	logS: -3.90279	SlogP: 1.42627	Reactive groups: 0

Topological Properties
Globularity: 0.0960634	Sterimol/B1: 2.35427	Sterimol/B2: 3.48443	Sterimol/B3: 4.2624
Sterimol/B4: 8.76606	Sterimol/L: 17.4722

Surface and Volume Properties
Accessible surface: 652.772	Positive charged surface: 464.99	Negative charged surface: 187.783	Volume: 366
Hydrophobic surface: 320.779	Hydrophilic surface: 331.993

Pharmacophoric Properties
Hydrogen bond donors: 2	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.