MMsINC Database Search


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MMsINC code: MMs00933709

Type: Neutral
Formula: C₁₇H₂₀N₄O₃

SMILES:

O(C(=O)c1c2nc3c(nc2n(CCO)c1N)cccc3)CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9299 kcal/mol

Physical Properties
Molecular Weight: 328.372 g/mol	logS: -3.80194	SlogP: 2.3823	Reactive groups: 0

Topological Properties
Globularity: 0.0701927	Sterimol/B1: 2.21691	Sterimol/B2: 5.48245	Sterimol/B3: 6.15115
Sterimol/B4: 6.93092	Sterimol/L: 16.4942

Surface and Volume Properties
Accessible surface: 614.23	Positive charged surface: 416.977	Negative charged surface: 197.254	Volume: 311.125
Hydrophobic surface: 419.558	Hydrophilic surface: 194.672

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.