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MMsINC code: MMs02137449

Type: Neutral
Formula: C₁₆H₂₂N₄O₃

SMILES:

O1CCN(CC1)c1ncc(cc1)C(=O)NC1CCCCNC1=O

InChI:

InChI=1/C16H22N4O3/c21-15(19-13-3-1-2-6-17-16(13)22)12-4-5-14(18-11-12)20-7-9-23-10-8-20/h4-5,11,13H,1-3,6-10H2,(H,17,22)(H,19,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.339 kcal/mol

Physical Properties
Molecular Weight: 318.377 g/mol	logS: -1.72974	SlogP: 0.3167	Reactive groups: 0

Topological Properties
Globularity: 0.0721193	Sterimol/B1: 2.52701	Sterimol/B2: 3.27343	Sterimol/B3: 4.49406
Sterimol/B4: 6.49404	Sterimol/L: 15.1678

Surface and Volume Properties
Accessible surface: 539.972	Positive charged surface: 409.941	Negative charged surface: 130.031	Volume: 299.625
Hydrophobic surface: 412.757	Hydrophilic surface: 127.215

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