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MMsINC code: MMs01179217

Type: Neutral
Formula: C₁₅H₂₀N₄O

SMILES:

O=C(N(Cc1[nH]cnc1C)CCCC)c1ncccc1

InChI:

InChI=1/C15H20N4O/c1-3-4-9-19(10-14-12(2)17-11-18-14)15(20)13-7-5-6-8-16-13/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9033 kcal/mol

Physical Properties
Molecular Weight: 272.352 g/mol	logS: -2.20243	SlogP: 2.82202	Reactive groups: 0

Topological Properties
Globularity: 0.116969	Sterimol/B1: 2.09578	Sterimol/B2: 2.83374	Sterimol/B3: 4.33987
Sterimol/B4: 9.09393	Sterimol/L: 12.1184

Surface and Volume Properties
Accessible surface: 511.977	Positive charged surface: 372.91	Negative charged surface: 139.067	Volume: 276.75
Hydrophobic surface: 415.236	Hydrophilic surface: 96.741

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.