MMsINC Database Search


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MMsINC code: MMs01953744

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

O=C(Nc1nn(c2nc3cc(ccc3cc12)C)CC)CCC

InChI:

InChI=1/C17H20N4O/c1-4-6-15(22)19-16-13-10-12-8-7-11(3)9-14(12)18-17(13)21(5-2)20-16/h7-10H,4-6H2,1-3H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9361 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -5.42604	SlogP: 3.91782	Reactive groups: 0

Topological Properties
Globularity: 0.0190711	Sterimol/B1: 2.72163	Sterimol/B2: 2.76333	Sterimol/B3: 3.5406
Sterimol/B4: 8.07282	Sterimol/L: 18.1673

Surface and Volume Properties
Accessible surface: 579.853	Positive charged surface: 394.284	Negative charged surface: 175.05	Volume: 296.375
Hydrophobic surface: 459.185	Hydrophilic surface: 120.668

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.