MMsINC Database Search


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MMsINC code: MMs02887817

Type: Neutral
Formula: C₁₇H₂₀N₄O₃

SMILES:

O1Cc2c(nc3oc4c(ncnc4NCC(O)C)c3c2)CC1(C)C

InChI:

InChI=1/C17H20N4O3/c1-9(22)6-18-15-14-13(19-8-20-15)11-4-10-7-23-17(2,3)5-12(10)21-16(11)24-14/h4,8-9,22H,5-7H2,1-3H3,(H,18,19,20)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7032 kcal/mol

Physical Properties
Molecular Weight: 328.372 g/mol	logS: -4.39471	SlogP: 2.68137	Reactive groups: 0

Topological Properties
Globularity: 0.0254141	Sterimol/B1: 3.01536	Sterimol/B2: 3.26578	Sterimol/B3: 3.44494
Sterimol/B4: 6.62718	Sterimol/L: 18.4298

Surface and Volume Properties
Accessible surface: 585.457	Positive charged surface: 433.568	Negative charged surface: 146.208	Volume: 304.75
Hydrophobic surface: 331.404	Hydrophilic surface: 254.053

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.