MMsINC Database Search


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MMsINC code: MMs01372516

Type: Neutral
Formula: C₁₇H₂₂N₄O₃

SMILES:

O=C1Nc2c(N(C1)C(=O)CNNC(=O)C1CCCCC1)cccc2

InChI:

InChI=1/C17H22N4O3/c22-15-11-21(14-9-5-4-8-13(14)19-15)16(23)10-18-20-17(24)12-6-2-1-3-7-12/h4-5,8-9,12,18H,1-3,6-7,10-11H2,(H,19,22)(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.823 kcal/mol

Physical Properties
Molecular Weight: 330.388 g/mol	logS: -3.55629	SlogP: 1.1728	Reactive groups: 0

Topological Properties
Globularity: 0.0225443	Sterimol/B1: 2.70511	Sterimol/B2: 3.38106	Sterimol/B3: 3.77436
Sterimol/B4: 6.75731	Sterimol/L: 18.6008

Surface and Volume Properties
Accessible surface: 588.895	Positive charged surface: 396.886	Negative charged surface: 192.009	Volume: 310.875
Hydrophobic surface: 422.435	Hydrophilic surface: 166.46

Pharmacophoric Properties
Hydrogen bond donors: 3	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.