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MMsINC code: MMs02087878

Type: Neutral
Formula: C₁₄H₂₀N₄O₃

SMILES:

OC(=O)C(N1CCN(CC1)C)CC(=O)Nc1cccnc1

InChI:

InChI=1/C14H20N4O3/c1-17-5-7-18(8-6-17)12(14(20)21)9-13(19)16-11-3-2-4-15-10-11/h2-4,10,12H,5-9H2,1H3,(H,16,19)(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.113 kcal/mol

Physical Properties
Molecular Weight: 292.339 g/mol	logS: -0.15121	SlogP: 0.1108	Reactive groups: 0

Topological Properties
Globularity: 0.137033	Sterimol/B1: 2.19984	Sterimol/B2: 3.47613	Sterimol/B3: 3.98373
Sterimol/B4: 7.94563	Sterimol/L: 14.2533

Surface and Volume Properties
Accessible surface: 516.208	Positive charged surface: 413.565	Negative charged surface: 102.643	Volume: 277.625
Hydrophobic surface: 391.606	Hydrophilic surface: 124.602

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs02087879
IFLAB-ZINC05258842